Patchouli alcohol
PubChem CID: 10955174
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| Compound Synonyms | Patchouli alcohol, 5986-55-0, Patchoulol, patchouli camphor, Patchoulic alcohol, patchoulanol, (-)-patchouli alcohol, (-)-patchoulol, HHH8CPR1M2, (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol, EINECS 227-807-2, solid, (1r,4s,4as,6r,8as)-octahydro-4,8a,9,9-tetramethyl-1,6-methanonaphthalen-1(2h)-ol, 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-, PATCHOULI ALCOHOL [MI], CHEBI:7940, (-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol, (1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol, [1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol, 1,6-Methanonaphthalen-1.beta.(2H)-ol, 3,4,4a.beta.,5,6.beta.,7,8,8a-octahydro-4.alpha.,8a.beta.,9,9-tetramethyl-, Patchoulialkohol, 1,6-METHANONAPHTHALEN-1(2H)-OL, OCTAHYDRO-4,8A,9,9-TETRAMETHYL-, (1R-(1.ALPHA.,4.BETA.,4A.ALPHA.,6.BETA.,8A.ALPHA.))-, UNII-HHH8CPR1M2, crystallization, pacholol, patcholol, patschuli, white, Healingwood, healing wood, Patchoulol Crist, Patchouli alkohol, Patchouli-alcohol, (-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo(5.3.1.0(3,8))undecan-3-ol, (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo(5.3.1.03,8)undecan-3-ol, Patchouli Alcohol?, (1R-(1alpha,4beta,4aalpha,6beta,8aalpha))-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol, Patchouli Oil Terpeneless, Patchoulol, Patchouli camphor, Patchouli alcohol (Standard), SCHEMBL108115, CHEMBL4588682, DTXSID9052266, HY-N0207R, octahydro-4,8a,9,9-tetramethyl-, 4alpha,8abeta,9,9-Tetramethyl-3,4,4abeta,5,6beta,7,8,8a-octahydro-1,6-\ methanonaphthalen-1beta(2H)-ol, HY-N0207, s3778, AKOS015840173, AKOS016011426, CCG-266740, FP09677, NCGC00482601-01, Octahydro-Tetramethyl-Methano-1-Naphthol, 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R-(1alpha,4beta,4aalpha,6beta,8aalpha))-, 1ST40057, AC-34015, CS-0008254, Q7144372, (1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol, patchoulol, (1R-(1a,4b,4aa,6b,8aa))-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol 1,6-Methanonaphthalene-1(2H)-ol, [1R-1alpha,4beta,4a-alpha,6beta* 4,8a,9,9-Tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol, 1,6-Methanonaphthalen-1beta(2H)-ol, 3,4,4abeta,5,6beta,7,8,8a-octahydro-4alpha,8abeta,9,9-tetramethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC2C(C1)C3 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@@][C@@][C@H]6C[C@H]C6C)C))CC6)))))C))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC3CCC2C(C1)C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGHMUJBZYLPWFD-CUZKYEQNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.371 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.992 |
| Synonyms | (=patchoulol), (r)patchouli alcohol, patchoulanol, patchoule alcohol, patchouli alcohol, patchouli alcohol-, patchouli alcohol=patchoulol, patchoulol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Patchouli alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7702063999999993 |
| Inchi | InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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