(1S,3As,4S,5R,7aR)-3,5,7-triethyl-1,4-dimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
PubChem CID: 11176401
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| Compound Synonyms | (1S,3As,4S,5R,7aR)-3,5,7-triethyl-1,4-dimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3aS,4S,5R,7aR)-3,5,7-triethyl-1,4-dimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C26H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCASYKMXJWDKDE-ZTLPFTFMSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (1S,3As,4S,5R,7aR)-3,5,7-triethyl-1,4-dimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.868218628571429 |
| Inchi | InChI=1S/C26H34O2/c1-6-20-16-18(4)22-21(7-2)17-26(8-3,25(5,23(20)22)24(27)28)15-14-19-12-10-9-11-13-19/h9-18,22-23H,6-8H2,1-5H3,(H,27,28)/b15-14+/t18-,22-,23+,25+,26+/m0/s1 |
| Smiles | CCC1=C[C@@H]([C@@H]2[C@@H]1[C@]([C@](C=C2CC)(CC)/C=C/C3=CC=CC=C3)(C)C(=O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients