(12E)-labda-8(17),12,14-triene
PubChem CID: 23252995
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| Compound Synonyms | (12E)-labda-8(17),12,14-triene, CHEBI:138302, 5alpha,9beta,10alpha-labda-8(17),12E,14-triene, (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene, (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene, (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-((2E)-3-methylpenta-2,4-dien-1-yl)decahydronaphthalene, (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-((2E)-3-methylpenta-2,4-dienyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene, 8(17),12E,14-Labdatriene, C21729 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJVMMXUPZGOBSN-DIUMXTPXSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.105 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.541 |
| Compound Name | (12E)-labda-8(17),12,14-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.861051199999999 |
| Inchi | InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients