[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

C23H20O10 — CID 166479837

IUPAC[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
SMILESCOc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cccc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C23H20O10/c1-31-22-16(27)7-11(8-17(22)28)23(30)33-19-9-12-13(24)3-2-4-18(12)32-21(19)10-5-14(25)20(29)15(26)6-10/h2-8,19,21,24-29H,9H2,1H3/t19-,21-/m1/s1
InChIKeyUSXLDETTWJNOCC-TZIWHRDSSA-N
MW456.40 g/mol
LogP2.83
Rot. Bonds4

About [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate (PubChem CID 166479837) has the molecular formula C23H20O10 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
PubChem CID166479837
Molecular FormulaC23H20O10
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
SMILESCOc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cccc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C23H20O10/c1-31-22-16(27)7-11(8-17(22)28)23(30)33-19-9-12-13(24)3-2-4-18(12)32-21(19)10-5-14(25)20(29)15(26)6-10/h2-8,19,21,24-29H,9H2,1H3/t19-,21-/m1/s1
InChIKeyUSXLDETTWJNOCC-TZIWHRDSSA-N
XLogP2.83
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 166479708
[(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
[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 53357909
[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate
CID 178057088
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204
[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
CID 53374507
[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 135993847
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R,3R)-7-formyl-5-methoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 58717501

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?
The IUPAC name of [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate (CID 166479837) is [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate.
What is the SMILES notation for [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?
The canonical SMILES for [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate is COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cccc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O.
What is the InChIKey of [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?
The InChIKey is USXLDETTWJNOCC-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H20O10/c1-31-22-16(27)7-11(8-17(22)28)23(30)33-19-9-12-13(24)3-2-4-18(12)32-21(19)10-5-14(25)20(29)15(26)6-10/h2-8,19,21,24-29H,9H2,1H3/t19-,21-/m1/s1.
What are the key properties of [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?
[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate has a molecular weight of 456.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate is sourced from PubChem (CID 166479837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).