[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C24H20O11 — CID 58717501

IUPAC[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C=O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2
InChIInChI=1S/C24H20O11/c1-33-18-2-10(9-25)3-19-13(18)8-20(23(34-19)11-4-14(26)21(30)15(27)5-11)35-24(32)12-6-16(28)22(31)17(29)7-12/h2-7,9,20,23,26-31H,8H2,1H3/t20-,23-/m1/s1
InChIKeyFYUWXWKCOWJXLR-NFBKMPQASA-N
MW484.41 g/mol
LogP2.64
Rot. Bonds5

About [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 58717501) has the molecular formula C24H20O11 and a molecular weight of 484.41 g/mol. Its IUPAC name is [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID58717501
Molecular FormulaC24H20O11
Molecular Weight484.41 g/mol
Exact Mass484.10
IUPAC Name[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C=O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2
InChIInChI=1S/C24H20O11/c1-33-18-2-10(9-25)3-19-13(18)8-20(23(34-19)11-4-14(26)21(30)15(27)5-11)35-24(32)12-6-16(28)22(31)17(29)7-12/h2-7,9,20,23,26-31H,8H2,1H3/t20-,23-/m1/s1
InChIKeyFYUWXWKCOWJXLR-NFBKMPQASA-N
XLogP2.64
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.41
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-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

Related Compounds

[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 53357909
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[(2S,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 102224147
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204
[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 166479837
[(2S,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 166479708
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
CID 53374507
[(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 101115400

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 58717501) is [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is COc1cc(C=O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2.
What is the InChIKey of [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is FYUWXWKCOWJXLR-NFBKMPQASA-N. The full InChI is InChI=1S/C24H20O11/c1-33-18-2-10(9-25)3-19-13(18)8-20(23(34-19)11-4-14(26)21(30)15(27)5-11)35-24(32)12-6-16(28)22(31)17(29)7-12/h2-7,9,20,23,26-31H,8H2,1H3/t20-,23-/m1/s1.
What are the key properties of [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 484.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 58717501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).