(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
PubChem CID: 6537490
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| Compound Synonyms | Acetoxyvalerenic Acid, 84638-55-1, (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid, 2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-, 81397-67-3, DTXSID3033145, [1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid, Acetylvalerenolic acid, Acetoxyvalerenic acid, Acetoxy valerenic acid, MEGxp0_001456, CHEMBL1401208, ACon1_000243, C17H24O4, HY-N9414, AKOS040763671, FS-6842, NCGC00091920-01, NCGC00091920-02, NCGC00091920-03, Acetoxyvalerenic acid, analytical standard, CS-0160186, G89054, BRD-K09314214-001-01-1, (2E)-3-[(1R,4S,7R,7aR)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid, (E)-3-((1R,4S,7R,7aR)-1-Acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Valerenane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC=C[C@H]5[C@H]C)CC[C@H]6/C=C/C=O)O))C)))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O4 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CC1 |
| Inchi Key | VBBXZFLAYWAXSK-HYJCDKNOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acetoxyvalerenic acid |
| Esol Class | Soluble |
| Functional Groups | C/C(=CC)C(=O)O, CC(=O)OC, CC(C)=C(C)C |
| Compound Name | (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| 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/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:ISBN:9780387706375