(3R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene-3,5-diol
PubChem CID: 101820944
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKDSGYSHJKYLBQ-JLNYLFASSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.804 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.918 |
| Compound Name | (3R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8173001999999996 |
| Inchi | InChI=1S/C15H26O2/c1-10-8-11-12(9-13(10)16)15(4,17)7-5-6-14(11,2)3/h8,11-13,16-17H,5-7,9H2,1-4H3/t11-,12+,13+,15-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](C[C@H]1O)[C@@](CCCC2(C)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients