2-[(2S,4aS)-8-(hydroxymethyl)-4a-methyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol
PubChem CID: 137660101
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| Compound Synonyms | CHEMBL4101390 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2S,4aS)-8-(hydroxymethyl)-4a-methyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTVFAMPLJQDSED-WFASDCNBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.672 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.017 |
| Compound Name | 2-[(2S,4aS)-8-(hydroxymethyl)-4a-methyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3830009999999997 |
| Inchi | InChI=1S/C15H24O2/c1-14(2,17)12-6-8-15(3)7-4-5-11(10-16)13(15)9-12/h5,9,12,16-17H,4,6-8,10H2,1-3H3/t12-,15-/m0/s1 |
| Smiles | C[C@@]12CCC=C(C1=C[C@H](CC2)C(C)(C)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients