[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

C22H18O9 — CID 162662101

IUPAC[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O9/c23-14-3-1-10(5-16(14)25)19-4-2-13-15(24)8-12(9-20(13)31-19)30-22(29)11-6-17(26)21(28)18(27)7-11/h1,3,5-9,19,23-28H,2,4H2/t19-/m1/s1
InChIKeyNVRXFMBHGMQBOP-LJQANCHMSA-N
MW426.38 g/mol
LogP3.21
Rot. Bonds3

About [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162662101) has the molecular formula C22H18O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
PubChem CID162662101
Molecular FormulaC22H18O9
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Name[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O9/c23-14-3-1-10(5-16(14)25)19-4-2-13-15(24)8-12(9-20(13)31-19)30-22(29)11-6-17(26)21(28)18(27)7-11/h1,3,5-9,19,23-28H,2,4H2/t19-/m1/s1
InChIKeyNVRXFMBHGMQBOP-LJQANCHMSA-N
XLogP3.21
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate (CID 162662101) is [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is NVRXFMBHGMQBOP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18O9/c23-14-3-1-10(5-16(14)25)19-4-2-13-15(24)8-12(9-20(13)31-19)30-22(29)11-6-17(26)21(28)18(27)7-11/h1,3,5-9,19,23-28H,2,4H2/t19-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?
[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 426.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162662101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).