[2-Acetyl-3-acetyloxy-4-[(5,7-diacetyloxy-8-butanoyl-2,2-dimethylchromen-6-yl)methyl]-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44559784
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| Compound Synonyms | CHEMBL505298 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-3-acetyloxy-4-[(5,7-diacetyloxy-8-butanoyl-2,2-dimethylchromen-6-yl)methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C34H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNBWYWPODVHPSS-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.938 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.938 |
| Compound Name | [2-Acetyl-3-acetyloxy-4-[(5,7-diacetyloxy-8-butanoyl-2,2-dimethylchromen-6-yl)methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.71807267826087 |
| Inchi | InChI=1S/C34H38O12/c1-11-12-25(40)27-32(45-21(7)39)24(30(43-19(5)37)22-13-14-34(8,9)46-33(22)27)15-23-28(41-10)16(2)29(42-18(4)36)26(17(3)35)31(23)44-20(6)38/h13-14H,11-12,15H2,1-10H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)OC(=O)C)CC3=C(C(=C(C(=C3OC)C)OC(=O)C)C(=O)C)OC(=O)C)OC(=O)C |
| 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