(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
PubChem CID: 163193631
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUTOKLTWMNXOJT-QFOKAEPBSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.738 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.348 |
| Compound Name | (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1449202000000005 |
| Inchi | InChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1 |
| Smiles | C/C(=C/CO)/CC[C@H]([C@]1(CCC=C(C(=O)O1)CC/C=C(/C)\CO)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Marschalliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients