(6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID: 163091239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GAIVGINVGXHEIA-AHCAUQRBSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.693 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.262 |
| Compound Name | (6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.086227200000001 |
| Inchi | InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20+,21+,23-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3([C@H](C2=CO1)[C@H](C(=O)O3)C(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients