[(3aR,4S,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] prop-2-enoate
PubChem CID: 137649515
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| Compound Synonyms | CHEMBL4076635 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHIXZNUJIALLIN-MQWBZZGXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(3aR,4S,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8191878000000004 |
| Inchi | InChI=1S/C18H22O5/c1-5-16(20)22-14-8-10(2)6-7-13(19)11(3)9-15-17(14)12(4)18(21)23-15/h5-6,9,13-15,17,19H,1,4,7-8H2,2-3H3/b10-6+,11-9-/t13-,14-,15-,17+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@H]2[C@@H]([C@H](C1)OC(=O)C=C)C(=C)C(=O)O2)/C)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients