Labd-14-ene, 8,13-epoxy-, (13S)-
PubChem CID: 6432025
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| Compound Synonyms | Manoyl oxide, Labd-14-ene, 8,13-epoxy-, (13S)-, Epimanoyl oxide, 13R-manoyl oxide, 13-Epimanoyl oxide, 13-epi-Manoyl oxide, 1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,10a.alpha.,10b.beta.)]-, (13R)-8,13-epoxylabd-14-ene, epi-13-Manoyl oxide, Oxyde d'epi-13-manoyle, 3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromene #, SCHEMBL3967644, IGGWKHQYMAJOHK-HHUCQEJWSA-N, AKOS040752943, HY-121839, CS-0083529, C21725 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Labdane diterpenoids, Norlabdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1OCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1OCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGGWKHQYMAJOHK-HHUCQEJWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -5.858 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.466 |
| Synonyms | 13-epi-manoyl oxide, mannoyl oxide, manoyl oxide |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, COC |
| Compound Name | Labd-14-ene, 8,13-epoxy-, (13S)- |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.3109442 |
| Inchi | InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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