(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
PubChem CID: 14164270
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| Compound Synonyms | CHEMBL4863219 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBBOHKBFZOTOSW-BGTOTAHLSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.032 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.713 |
| Compound Name | (3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210438 |
| Inchi | InChI=1S/C20H34O2/c1-13(2)7-6-8-14(3)16-11-12-20(5,22)17-10-9-15(4)18(17)19(16)21/h7,9,14,16-19,21-22H,6,8,10-12H2,1-5H3/t14-,16+,17-,18-,19-,20+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CC[C@]2(C)O)[C@H](C)CCC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients