2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID: 189528
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| Compound Synonyms | Cyperanic acid, 117869-89-3, 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid, 1H-Indene-5-aceticacid, 3a-acetyloctahydro-3-hydroxy-7a-methyl-a-methylene-, (3S,3aR,5R,7aS)-, 3beta-Hydroxyisoiphion-11(13)-en-12-oic acid, SCHEMBL19419905, ACon1_001588, DTXSID30922569, CHEBI:181357, AKOS040736208, NCGC00180350-01, NCGC00180350-02, BRD-K30690667-001-01-9, 2-(3a-Acetyl-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl)prop-2-enoic acid, 1H-Indene-5-acetic acid, 3a-acetyloctahydro-3-hydroxy-7a-methyl-alpha-methylene-, (3S,3aR,5R,7aS)-, NCGC00180350-02_C15H22O4_2-[(3S,3aR,5R,7aS)-3a-Acetyl-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]acrylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHMVDJGMBDTIEY-DHMWGJHJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.584 |
| Compound Name | 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6747398 |
| Inchi | InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1 |
| Smiles | CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients