[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
PubChem CID: 14191402
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASIOTCDZQTZAME-JPUTZVMCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.28 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.934 |
| Compound Name | [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.394339600000001 |
| Inchi | InChI=1S/C22H28O8/c1-11-5-6-15-17(11)19-18(12(2)20(25)30-19)16(9-22(15,4)27)29-21(26)14(7-8-23)10-28-13(3)24/h5,7,15-19,23,27H,2,6,8-10H2,1,3-4H3/b14-7+/t15-,16-,17+,18-,19-,22-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(C)O)OC(=O)/C(=C/CO)/COC(=O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients