(3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyldiacetate
PubChem CID: 56658314
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| Compound Synonyms | 1334172-42-7, CHEMBL1824578, (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate, (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyldiacetate |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5R)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWSFBLYFHGZBRQ-RTBURBONSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.769 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.716 |
| Compound Name | (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyldiacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.346759412903226 |
| 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-/m1/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 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all