2(S)-hydroxyalbicanol 11-acetate
PubChem CID: 102103748
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| Compound Synonyms | 2(S)-hydroxyalbicanol 11-acetate, [(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate, ((1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl acetate, CHEBI:199872 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPVLWMYVEOQNBP-QBYUYEEZSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.047 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.157 |
| Compound Name | 2(S)-hydroxyalbicanol 11-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3839295999999996 |
| Inchi | InChI=1S/C17H28O3/c1-11-6-7-15-16(3,4)8-13(19)9-17(15,5)14(11)10-20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14-,15-,17+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1C(=C)CC[C@@H]2[C@@]1(C[C@H](CC2(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients