1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-(3-methyl-2,4-pentadienyl)-, methyl ester, [1S-[1alpha,4aalpha,5alpha(Z),8abeta]]-
PubChem CID: 5362870
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| Compound Synonyms | WYJKGKPQXWDIQP-OQLLNIDSSA-N, 1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-(3-methyl-2,4-pentadienyl)-, methyl ester, [1S-[1.alpha.,4a.alpha.,5.alpha.(Z),8a.beta.]]-, Methyl 1,4a-dimethyl-6-methylene-5-[3-methyl-2,4-pentadienyl]decahydro-1-naphthalenecarboxylate, [1S-[1.alpha.,4a.alpha.,5.alpha.(Z),8a.beta.]]- |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids, Norlabdane diterpenoids |
| Deep Smiles | COC=O)CC)CCCCC6CCC=C)C6C/C=C/C=C))C)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | WYJKGKPQXWDIQP-OQLLNIDSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl communate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=C/C(C)=C/C, COC(C)=O |
| Compound Name | 1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-(3-methyl-2,4-pentadienyl)-, methyl ester, [1S-[1alpha,4aalpha,5alpha(Z),8abeta]]- |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+ |
| Smiles | C/C(=C\CC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)/C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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