[(3aR,11aS)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 162863213
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aR,11aS)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLKCJLUXLKLGDC-MOPGFXCFSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.725 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.926 |
| Compound Name | [(3aR,11aS)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5705784000000014 |
| Inchi | InChI=1S/C21H26O7/c1-13(10-22)20(24)27-11-16-5-4-6-17(12-26-15(3)23)9-19-18(8-7-16)14(2)21(25)28-19/h6-7,18-19,22H,1-2,4-5,8-12H2,3H3/t18-,19+/m1/s1 |
| Smiles | CC(=O)OCC1=CCCC(=CC[C@H]2[C@H](C1)OC(=O)C2=C)COC(=O)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients