4-[[7,9-Dihydroxy-2,2,4,4-tetramethyl-8-(2-methylpropanoyl)-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 10370755
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[7,9-dihydroxy-2,2,4,4-tetramethyl-8-(2-methylpropanoyl)-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C33H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFBYSGASIGKWKO-UHFFFAOYSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -2.718 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.513 |
| Compound Name | 4-[[7,9-Dihydroxy-2,2,4,4-tetramethyl-8-(2-methylpropanoyl)-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.330776082926832 |
| Inchi | InChI=1S/C33H44O8/c1-14(2)23(34)21-25(36)16(11-17-26(37)22(24(35)15(3)4)30(40)32(7,8)29(17)39)28-20(27(21)38)18-12-31(5,6)13-19(18)33(9,10)41-28/h14-15,18-19,36-39H,11-13H2,1-10H3 |
| Smiles | CC(C)C(=O)C1=C(C2=C(C(=C1O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)OC(C4C2CC(C4)(C)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients