1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1alpha,4beta,4aalpha,6beta,8aalpha)-
PubChem CID: 521903
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| Compound Synonyms | Patchoulialcohol, 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1.alpha.,4.beta.,4a.alpha.,6.beta.,8a.alpha.)-, SCHEMBL18604016, DTXSID50859944, (1R,4S,4aS,6R,8aS)-4,8a,9,9-Tetramethyldecahydro-1,6-methanonaphthalen-1-ol, DB-050124, NS00013072, 2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol, 4,8,11,11-Tetramethyltricyclo[5.3.1.03,8 ]undecan-7-ol, 4,8a,9,9-Tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol, 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1alpha,4beta,4aalpha,6beta,8aalpha)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 4.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGHMUJBZYLPWFD-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.387 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.857 |
| Synonyms | Patchoulol, Patchouli alcohol |
| Compound Name | 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1alpha,4beta,4aalpha,6beta,8aalpha)- |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Smiles | CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tertiary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients