(3R,3aS,4R,5E,9R,11aS)-4,9-dihydroxy-3,6-dimethyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID: 162862801
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,4R,5E,9R,11aS)-4,9-dihydroxy-3,6-dimethyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMBNTPYCDHUUJH-WBRQSHHLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.332 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.212 |
| Compound Name | (3R,3aS,4R,5E,9R,11aS)-4,9-dihydroxy-3,6-dimethyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0645893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12-,13+,14+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](CC(=C)[C@@H](CC/C(=C/[C@H]2O)/C)O)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients