[(3aR,4R,5E,8R,9E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
PubChem CID: 163057010
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,5E,8R,9E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNWOFIZDVNJFJU-DPBJPWGZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.094 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.535 |
| Compound Name | [(3aR,4R,5E,8R,9E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4390196000000004 |
| Inchi | InChI=1S/C17H22O5/c1-9-5-13(19)6-10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h6-7,13-16,19H,3,5,8H2,1-2,4H3/b9-7+,10-6+/t13-,14-,15+,16+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/[C@@H](C1)O)/C)OC(=O)C2=C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ventilago Calyculata (Plant) Rel Props:Source_db:cmaup_ingredients