(3aS,8S,8aS)-3a,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
PubChem CID: 145958543
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| Compound Synonyms | CHEMBL4163987 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,8S,8aS)-3a,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYMQGMDJVCWZFG-QEJZJMRPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.157 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.92 |
| Compound Name | (3aS,8S,8aS)-3a,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5102901999999998 |
| Inchi | InChI=1S/C15H20O4/c1-8-7-15(18)11(9(2)13(16)19-15)6-12-10(8)4-5-14(12,3)17/h12,17-18H,4-7H2,1-3H3/t12-,14-,15-/m0/s1 |
| Smiles | CC1=C2CC[C@]([C@H]2CC3=C(C(=O)O[C@]3(C1)O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients