2-[(E)-6-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
PubChem CID: 5315283
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-6-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEGSMXNXCHMFEB-QGMBQPNBSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.035 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.822 |
| Compound Name | 2-[(E)-6-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.421606800000002 |
| Inchi | InChI=1S/C27H40O3/c1-18(9-11-23-19(2)10-12-24(29)26(23,4)5)8-7-14-27(6)15-13-21-17-22(28)16-20(3)25(21)30-27/h8,16-17,23-24,28-29H,2,7,9-15H2,1,3-6H3/b18-8+ |
| Smiles | CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CCC3C(=C)CCC(C3(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients