methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate
PubChem CID: 10873344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HADAHVQGKBBPPW-VATMFNGQSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.927 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.732 |
| Compound Name | methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.566061200000002 |
| Inchi | InChI=1S/C25H32O5/c1-4-6-8-19-17-11-10-16-15-12-13-25(20(26)9-7-5-2,18(14-15)23(27)29-3)22(16)21(17)24(28)30-19/h8,14-16,22H,4-7,9-13H2,1-3H3/b19-8-/t15-,16+,22-,25+/m1/s1 |
| Smiles | CCCCC(=O)[C@]12CC[C@H](C=C1C(=O)OC)[C@H]3[C@@H]2C4=C(CC3)/C(=C/CCC)/OC4=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients