(3aR,6R,6aR,9R,9aR,9bR)-6,9-dihydroxy-6a-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 100924963
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,6R,6aR,9R,9aR,9bR)-6,9-dihydroxy-6a-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBNRBFJYRCIDJG-KTOKRVLESA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.285 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.904 |
| Compound Name | (3aR,6R,6aR,9R,9aR,9bR)-6,9-dihydroxy-6a-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8509514000000002 |
| Inchi | InChI=1S/C16H22O5/c1-9-10-5-6-15(3,19)16(20-4)8-7-14(2,18)12(16)11(10)21-13(9)17/h7-8,10-12,18-19H,1,5-6H2,2-4H3/t10-,11-,12-,14-,15-,16-/m1/s1 |
| Smiles | C[C@]1(CC[C@H]2[C@H]([C@H]3[C@@]1(C=C[C@@]3(C)O)OC)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients