[(1S,2R,3Z,5S,7Z,10S,11R)-10-hydroxy-8-(hydroxymethyl)-1,5-dimethyl-5-(4-methylpent-3-enyl)-9-oxo-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
PubChem CID: 102010728
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,3Z,5S,7Z,10S,11R)-10-hydroxy-8-(hydroxymethyl)-1,5-dimethyl-5-(4-methylpent-3-enyl)-9-oxo-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQWMKRARJFFPQR-VAHZWVLRSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.217 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.627 |
| Compound Name | [(1S,2R,3Z,5S,7Z,10S,11R)-10-hydroxy-8-(hydroxymethyl)-1,5-dimethyl-5-(4-methylpent-3-enyl)-9-oxo-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.039753400000001 |
| Inchi | InChI=1S/C25H36O6/c1-16(2)8-7-11-24(5)12-9-18(15-26)21(28)22(29)23-25(6,31-23)19(10-13-24)30-20(27)14-17(3)4/h8-10,13-14,19,22-23,26,29H,7,11-12,15H2,1-6H3/b13-10-,18-9-/t19-,22-,23-,24+,25+/m1/s1 |
| Smiles | CC(=CCC[C@]/1(C/C=C(\C(=O)[C@H]([C@@H]2[C@@](O2)([C@@H](/C=C1)OC(=O)C=C(C)C)C)O)/CO)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients