(13E)-Labda-7,13-dien-15-ol
PubChem CID: 639636
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| Compound Synonyms | (13E)-labda-7,13-dien-15-ol, CHEBI:63683, labda-7,13(E)--dien-15-ol, (E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol, (13-trans)-labda-7,13-dien-15-ol, (2E)-3-methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol, (2E)-3-methyl-5-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pent-2-en-1-ol, (E)-5-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-en-1-ol, Labda-7,13E-dien-15-ol, SCHEMBL4192628, CHEMBL4787981, C20158, Q27132722 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPOGKOXAZMFZNM-ATPOGHATSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.41 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.526 |
| Compound Name | (13E)-Labda-7,13-dien-15-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.056244199999999 |
| Inchi | InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients