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Oxacyclohexadecan-2-One

PubChem CID: 235414

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Compound Synonyms Oxacyclohexadecan-2-one, 106-02-5, Cyclopentadecanolide, Exaltolide, Pentadecanolide, Pentalide, 15-Pentadecanolide, Pentadecan-15-olide, PENTADECALACTONE, Muskolactone, Thibetolide, omega-Pentadecalactone, Muskalactone, 2-Pentadecalone, 15-Pentadecanolactone, 1,15-Pentadecanolide, Pentadecanolactone, 1-oxacyclohexadecan-2-one, 1-Oxa-2-cyclohexadecanone, 15-Hydroxypentadecanoic acid lactone, FEMA No. 2840, w-pentadecalactone, NSC 36763, cyclopentadecalactone, EXALTEX, CCRIS 3682, OK17S3S98K, Cyclopentadecanolactone, DTXSID6044359, pentadecano-15-lactone, .OMEGA.-LACTONE, EXALTOLIDE [MI], EINECS 203-354-6, MFCD00039667, NSC-36763, Pentadecanoic acid, 15-hydroxy-, .xi.-lactone, 15-Hydroxypentadecanoic acid, lactone, 14-Oxytetradecane carbonic acid lactone, PENTADECALACTONE [II], AI3-30956, .OMEGA.-PENTADECALACTONE, DTXCID4024359, Pentadecanoic acid, 15-hydroxy-, xi-lactone, CPE-215, EC 203-354-6, OMEGA-PENTADECALACTONE [FCC], 15-HYDROXYPENTADECA-NOIC ACID, .OMEGA.-PENTADECALACTONE [FHFI], 15-Hydroxypentadecanoic acid-epsilon-lactone, PENTADECALACTONE (II), UNII-OK17S3S98K, ?-Pentadecalactone, OMEGA-LACTONE, Pentadecanolide, 98%, 15-Oxypentadecenlactone, 1,15 -pentadecanolide, 1, 15-Pentadecanolide, SCHEMBL114310, PENTADECALACTONE [INCI], CHEMBL3560504, FEMA 2840, Pentadecanoic acid, .xi.-lactone, CHEBI:177420, NSC36763, Pentadecanolide, analytical standard, Tox21_301123, Oxacyclohexadecan-2-one, 9CI, 8CI, STL560823, omega-Pentadecalactone, >=98%, FG, AKOS015964064, AC-9864, HY-W035362, NCGC00248297-01, NCGC00255022-01, AS-57924, CAS-106-02-5, FC167545, DB-040675, CS-0085751, NS00007638, P0985, Pentadecanolide, puriss., >=99.0% (GC), EN300-254580, F20373, Q9251595, BRD-K36982194-001-01-6, Z57959539, Pentadecanoic acid, 15-hydroxy-, laquo Xiraquo -lactone, Pentadecanoic acid, 15-hydroxy-, xi-lactone (6CI,7CI), 203-354-6, 36486-90-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCCCCCCCCCCCC1
Np Classifier Class Lactones
Deep Smiles O=CCCCCCCCCCCCCCCO%16
Heavy Atom Count 17.0
Classyfire Class Macrolides and analogues
Description Constituent of angelica root oil (Angelica archangelica). Flavouring agent. Exaltolide is found in fats and oils, herbs and spices, and green vegetables.
Scaffold Graph Node Level OC1CCCCCCCCCCCCCCO1
Isotope Atom Count 0.0
Molecular Complexity 189.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q8NHB7, n.a., P0DTD1
Iupac Name oxacyclohexadecan-2-one
Prediction Hob 1.0
Class Macrolides and analogues
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.8
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C15H28O2
Scaffold Graph Node Bond Level O=C1CCCCCCCCCCCCCCO1
Prediction Swissadme 0.0
Inchi Key FKUPPRZPSYCDRS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9333333333333332
Logs -3.738
Rotatable Bond Count 0.0
State Solid
Logd 2.881
Synonyms 1-Oxa-2-cyclohexadecanone, 1, 15-Pentadecanolide, 1,15-Pentadecanolide, 15-Hydroxypentadecanoic acid lactone, 15-Hydroxypentadecanoic acid, lactone, 15-Pentadecanolactone, 15-Pentadecanolide, 2-Pentadecalone, Cyclopentadecanolactone, Cyclopentadecanolide, Exaltolide, FEMA 2840, Muskalactone, Muskolactone, Omega-pentadecalactone, Oxacyclohexadecan-2-one, 9CI, 8CI, Pentadecalactone, Pentadecan-15-olide, Pentadecano-15-lactone, Pentadecanoic acid, 15-hydroxy-, .xi.-lactone, Pentadecanoic acid, 15-hydroxy-, &laquo, xi&raquo, -lactone, Pentadecanoic acid, 15-hydroxy-, laquo xiraquo -lactone, Pentadecanolactone, Pentadecanolide, Pentalide, Thibetolide, Oxacyclohexadecan-2-one, 9ci, 8ci, pentadecano-15-Lactone, 15-pentadecanolide, cyclopentadecanolide, exaltolide, pentadecanolide
Esol Class Moderately soluble
Functional Groups COC(C)=O
Compound Name Oxacyclohexadecan-2-One
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 240.209
Formal Charge 0.0
Monoisotopic Mass 240.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 240.38
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.965499399999999
Inchi InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
Smiles C1CCCCCCCOC(=O)CCCCCC1
Nring 8.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Macrolides and analogues
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258
  • 7. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643486
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1425
  • 11. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699889
  • 12. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595
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