hiiranlactone C
PubChem CID: 52912460
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| Compound Synonyms | hiiranlactone C, CHEBI:69078, Q27137418 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVYKKRDPTBBMIB-BLLLJJGKSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.173 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.378 |
| Compound Name | hiiranlactone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9777591999999995 |
| Inchi | InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16+/m0/s1 |
| Smiles | CC1=C2C[C@H]([C@](C=C2OC1=O)(C)C=C)C(=C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients