1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate
PubChem CID: 15118823
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| Compound Synonyms | 1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate, AKOS040762916, 138870-97-0, (3s,5s)-3,5-diacetoxy-1,7-bis(3,4-dihydroxyphenyl)heptane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCC1CCCCC1)CCCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | CC=O)O[C@H]C[C@@H]OC=O)C)))CCcccccc6)O))O)))))))))CCcccccc6)O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C(CCCC1CCCCC1)CCCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,5S)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O8 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCCCCc2ccccc2)cc1 |
| Inchi Key | BWSFBLYFHGZBRQ-OALUTQOASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | (3s,5s)-3, 5-diacetoxy-1, 7-bis (3,4-dihydroxyphenyl)heptane |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, cO |
| Compound Name | 1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)O)C[C@H](CCC2=CC(=C(C=C2)O)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diarylheptanoids |
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