(3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 14605949
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| Compound Synonyms | CHEMBL2206434 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NLZBDTSRJVCTCF-QCZZGDTMSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.539 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.18 |
| Compound Name | (3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4163963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-7-13-11(3)15(17)18-14(13)8-12(9)6-5-10(2)16/h8-9,13-14H,3-7H2,1-2H3/t9-,13-,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@H](C=C1CCC(=O)C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all