Labd-14-en-2-one, 8,13-epoxy-, (13R)-
PubChem CID: 625784
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| Compound Synonyms | 2-Oxomanoyl oxide, 2-keto-manoyl oxide, Labd-14-en-2-one, 8,13-epoxy-, (13R)-, VYNOMUZYZAXYKN-UHFFFAOYSA-N, 3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-9H-benzo[f]chromen-9-one-, [3R-(3.alpha.,4a.beta.,6a.alpha.,10a.beta.,10b.alpha.)]-, 9H-Naphtho[2,1-b]pyran-9-one, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, (3R,4aR,6aS,10aS,10bR)-, 9H-Naphtho[2,1-b]pyran-9-one, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3.alpha.,4a.beta.,6a.alpha.,10a.beta.,10b.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCC)CCCCO6)C)CCCC6C)CC=O)CC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,8,10,10b-octahydrobenzo[f]chromen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3OCCCC3C2C1 |
| Inchi Key | VYNOMUZYZAXYKN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-keto-manoyl oxide |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=O, COC |
| Compound Name | Labd-14-en-2-one, 8,13-epoxy-, (13R)- |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O2/c1-7-18(4)10-8-16-19(5)13-14(21)12-17(2,3)15(19)9-11-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3 |
| Smiles | CC1(CC(=O)CC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700080