Oxacycloheptadec-8-en-2-one, (8Z)-
PubChem CID: 5365703
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| Compound Synonyms | Ambrettolid, Ambrettolide, 123-69-3, Oxacycloheptadec-8-en-2-one, Musk natural, Natural musk ambrette, (8Z)-1-oxacycloheptadec-8-en-2-one, Musk, Oxacycloheptadec-8-en-2-one, (8Z)-, Musk ambrette (natural), omega-6-Hexadecenlactone, Hexadec-7-en-16-olide, (Z)-Oxacycloheptadec-8-en-2-one, OXACYCLOHEPTADEC-8-EN-2-ONE, (Z)-, 16-Hydroxy-7-hexadecenoic acid lactone, (Z)-7-Hexadecen-1,16-olide, Musk ambrette, natural, (Z)-7-Hexadecen-16-olide, (8Z)-Oxacycloheptadec-8-en-2-one, 095I377U8F, 7-HEXADECEN-16-OLIDE, (Z)-, EINECS 204-644-5, AI3-30957, UNII-095I377U8F, Oxacycloheptadec-7-en-2-one, 1-Oxa-7-cycloheptadecen-2-one, 16-Hydroxy-6-hexadecenoic Acid Lactone, 16-Hydroxy-6-hexadecenoic Acid ?-Lactone, 7-Hexadecen-16-olid, MUSK [WHO-DD], SCHEMBL1539181, CHEMBL3727440, 8Z-oxacycloheptadec-8-en-2-one, FEMA 2758, DTXCID00809959, DTXSID20881237, CHEBI:189999, AKOS015914244, NCGC00178599-01, NS00012531, 16-Hydroxy-7-hexadecenoic acid lactone, cis-, Q4064043, 94300-41-1 |
|---|---|
| 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 | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCC/C=CCCCCCCCCO%17 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NHB7 |
| Iupac Name | (8Z)-1-oxacycloheptadec-8-en-2-one |
| Prediction Hob | 1.0 |
| Class | Macrolides and analogues |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCC=CCCCCCCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVIPUOMWGQAOIT-RQOWECAXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -3.819 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.783 |
| Synonyms | (8Z)-Oxacycloheptadec-8-en-2-one, (Z)-7-Hexadecen-16-olide, (Z)-Oxacycloheptadec-8-en-2-one, 16-Hydroxy-7-hexadecenoic acid lactone, Ambrettolid, Ambrettolide, FEMA 2758, Hexadec-7-en-16-olide, Musk ambrette, natural, Musk natural, Natural musk ambrette, Omega-6-hexadecenlactone, (z)-oxacycloheptadec-8-en-2-one(ambrettolide), ambrettolide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Oxacycloheptadec-8-en-2-one, (8Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.882467599999999 |
| Inchi | InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- |
| Smiles | C1CCCCOC(=O)CCCCC/C=C\CCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Macrolides and analogues |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050305 - 3. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670