[2-Acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44593368
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| Compound Synonyms | CHEMBL451690 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C32H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQFFHUBKZKBFSP-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.055 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.317 |
| Compound Name | [2-Acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.162012581818183 |
| Inchi | InChI=1S/C32H34O12/c1-14-26(39-10)22(29(42-19(6)37)24(15(2)33)27(14)40-17(4)35)13-23-28(41-18(5)36)21-11-12-32(8,9)44-31(21)25(16(3)34)30(23)43-20(7)38/h11-12H,13H2,1-10H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C3=C(C(=C2OC(=O)C)C(=O)C)OC(C=C3)(C)C)OC(=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients