(2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-1,1,4a-trimethyl-6-methylene-decalin-2-ol
PubChem CID: 479909
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| Compound Synonyms | (+)-3.beta.-Hydroxymanool, (2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-1,1,4a-trimethyl-6-methylene-decalin-2-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPVLHHCARIEPNP-VDWQKOAOSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.433 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.102 |
| Compound Name | (2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-1,1,4a-trimethyl-6-methylene-decalin-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.115938 |
| Inchi | InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients