Acetoxyvalerenic Acid
PubChem CID: 91864465
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| Compound Synonyms | Valerenolic acid, acetyl-, Acetoxyvalerenic acid (stn), Acetoxyvalerenic Acid, UNII-8A47JLA8P4, 8A47JLA8P4, Acetoxyvalerenic acid (constituent of valerian) [DSC], 2-Propenoic acid, 3-(1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (1R-(1alpha,4alpha(E),7alpha,7aalpha))-, (2E)-3-[(1S,4S,7R,7aR)-1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid, DTXSID3033145, DTXCID1013145, Acetoxyvalerenic acid (constituent of valerian), 2-PROPENOIC ACID, 3-(1-(ACETYLOXY)-2,4,5,6,7,7A-HEXAHYDRO-3,7-DIMETHYL-1H-INDEN-4-YL)-2-METHYL-, (1R-(1.ALPHA.,4.ALPHA.(E),7.ALPHA.,7A.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-3-[(1S,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBBXZFLAYWAXSK-RONQOHQESA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.151 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.352 |
| Compound Name | Acetoxyvalerenic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0645249999999997 |
| 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 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients