Germacra-1(10),3,11(13)-trien-12-oic acid, 3-alpha,6-alpha,8-alpha-trihydroxy-, 12,8-lactone, diacetate
PubChem CID: 6436585
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| Compound Synonyms | Chammissonin diacetate, BRN 1266911, Cyclodeca(b)furan-2(3H)-one, 4,7-bis(acetyloxy)-3a,4,7,8,11,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aR-(3aR*,4R*,5E,7R*,9E,11aS*))-, Germacra-1(10),3,11(13)-trien-12-oic acid, 3-alpha,6-alpha,8-alpha-trihydroxy-, 12,8-lactone, diacetate, 5-18-03-00105 (Beilstein Handbook Reference) |
|---|---|
| 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 | 0.0 |
| Iupac Name | [(5Z,9Z)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEBBYPCBXVYUCZ-ZUYWJZQFSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.358 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.265 |
| Compound Name | Germacra-1(10),3,11(13)-trien-12-oic acid, 3-alpha,6-alpha,8-alpha-trihydroxy-, 12,8-lactone, diacetate |
| 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/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6-,11-9- |
| Smiles | C/C/1=C/CC(/C(=C\C(C2C(C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients