[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
PubChem CID: 163081181
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIBTVABFCFGSIJ-JLVIMGNISA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.994 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.532 |
| Compound Name | [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.773836570731709 |
| Inchi | InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C)COC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients