(2R,3aS,4R,6S,8R,8aS)-2,8-dihydroxy-3a,6-dimethyl-4-(2-methylprop-1-enyl)-3,4,6,7,8,8a-hexahydro-2H-cyclohepta[b]furan-5-one
PubChem CID: 162952129
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3aS,4R,6S,8R,8aS)-2,8-dihydroxy-3a,6-dimethyl-4-(2-methylprop-1-enyl)-3,4,6,7,8,8a-hexahydro-2H-cyclohepta[b]furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYJNAERMIXQHEJ-NJGDNLJASA-N |
| Fcsp3 | 0.8 |
| Logs | -1.91 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.144 |
| Compound Name | (2R,3aS,4R,6S,8R,8aS)-2,8-dihydroxy-3a,6-dimethyl-4-(2-methylprop-1-enyl)-3,4,6,7,8,8a-hexahydro-2H-cyclohepta[b]furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6158886000000003 |
| Inchi | InChI=1S/C15H24O4/c1-8(2)5-10-13(18)9(3)6-11(16)14-15(10,4)7-12(17)19-14/h5,9-12,14,16-17H,6-7H2,1-4H3/t9-,10-,11+,12+,14+,15-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H]2[C@@](C[C@@H](O2)O)([C@H](C1=O)C=C(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients