(4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 102117108
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| Compound Synonyms | CHEMBL4204159, DTXSID301102763, 51014-28-9, (4aR,5S,6R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-1-naphthalenecarboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMWSHZRIJXQMOO-FHXMSOPHSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.336 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.677 |
| Compound Name | (4aR,5S,6R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0549272 |
| Inchi | InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients