[(3aR,4R,5E,8R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
PubChem CID: 163188688
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,5E,8R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPUUPVOSMNKHHH-DMKARXDVSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.133 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.872 |
| Compound Name | [(3aR,4R,5E,8R,9E,11aS)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9330490000000005 |
| Inchi | InChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)7-11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h7-8,15-18H,3,6,9H2,1-2,4-5H3/b10-8+,11-7+/t15-,16-,17+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/[C@@H](C1)OC(=O)C)/C)OC(=O)C2=C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Dammara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients