(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 10925680
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| Compound Synonyms | CHEMBL463535 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRUUAUYSSLTCMP-DDYJPHFUSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4232272000000004 |
| Inchi | InChI=1S/C20H30O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13,15,24H,1,7-10,12H2,2-5H3,(H,22,23)/t13-,15+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=CC(=O)C[C@]2(C)C(=O)O)[C@@]1(C)CC[C@](C)(C=C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients