(3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca(b)furan-2(3H)-one
PubChem CID: 14335245
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| Compound Synonyms | (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca[b]furan-2(3H)-one, 97534-15-1, (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca(b)furan-2(3H)-one, (3S,3aR,4S,7R,10E,11aR)-4,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca(b)furan-2-one, (3S,3aR,4S,7R,10E,11aR)-4,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one, DTXSID101105335 |
|---|---|
| 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 | (3S,3aR,4S,7R,10E,11aR)-4,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRUOWKYRKACQKC-JKMWFJKESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.235 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.211 |
| Compound Name | (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca(b)furan-2(3H)-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)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H](CC/C(=C/[C@H]2OC1=O)/C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients