[(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 6916200
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVPCBECJXWCROK-RLQMEUESSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.284 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.07 |
| Compound Name | [(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.7484458000000007 |
| Inchi | InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7+,12-8-,13-9- |
| Smiles | C/C=C(\C)/C(=O)OC1/C=C(\C(CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients