(3aS,5aS,6S,8R,8aR,9aS)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID: 5320639
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VNPALOJXXXSTCR-WBWNACRCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | (3aS,5aS,6S,8R,8aR,9aS)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,5aS,6S,8R,8aR,9aS)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.9008901999999999 |
| Inchi | InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11-,12-,13+,15+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O4 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients