1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one
PubChem CID: 10683341
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| Compound Synonyms | CHEMBL513283 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWSFCPGVRQUTNQ-ZKYQVNSYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5673885999999997 |
| Inchi | InChI=1S/C15H24O4/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(18)15(19,8-16)9-17/h5,10,12,16-17,19H,3-4,6-9H2,1-2H3/t10-,12+,14+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1([C@H](CC2)C(=O)C(CO)(CO)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients