[(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 163185774
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C23H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZIJBOZJUDGVFT-MEHCSJBBSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -1.072 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.123 |
| Compound Name | [(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.109700800000001 |
| Inchi | InChI=1S/C23H30O9/c1-9(2)21(26)32-19-16-11(4)22(27)31-18(16)15-10(3)8-14(29-12(5)24)17(15)23(7,28)20(19)30-13(6)25/h8-9,14-20,28H,4H2,1-3,5-7H3/t14-,15-,16+,17-,18-,19-,20-,23+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O3)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients