(5S)-5,9,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
PubChem CID: 11969603
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| Compound Synonyms | NSC602687, NSC-602687 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5,9,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C14H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITBCLPHXWMCAPJ-YIZWMMSDSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.027 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.82 |
| Compound Name | (5S)-5,9,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.380839 |
| Inchi | InChI=1S/C14H24O/c1-13(2)9-6-10-14(3,15)12-8-5-4-7-11(12)13/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11?,12?,14-/m0/s1 |
| Smiles | C[C@@]1(CCCC(C2C1CCC=C2)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients