(2Z,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
PubChem CID: 140625507
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWYYWDRQIIFZHK-HKRZBUDOSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.255 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.933 |
| Compound Name | (2Z,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.548227206451613 |
| Inchi | InChI=1S/C27H38O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13,17-18,28H,6-8,10,12,14-16H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m1/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients