[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate

C23H20O11 — CID 11363448

IUPAC[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC2Oc3cc(O)cc(O)c3CC2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C23H20O11/c1-32-19-5-10(4-17(28)21(19)30)22(31)34-23-12(9-2-15(26)20(29)16(27)3-9)8-13-14(25)6-11(24)7-18(13)33-23/h2-7,12,23-30H,8H2,1H3
InChIKeyVMGSPYOVWLFNBQ-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.54
Rot. Bonds4

About [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate

[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate (PubChem CID 11363448) has the molecular formula C23H20O11 and a molecular weight of 472.40 g/mol. Its IUPAC name is [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate
PubChem CID11363448
Molecular FormulaC23H20O11
Molecular Weight472.40 g/mol
Exact Mass472.10
IUPAC Name[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC2Oc3cc(O)cc(O)c3CC2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C23H20O11/c1-32-19-5-10(4-17(28)21(19)30)22(31)34-23-12(9-2-15(26)20(29)16(27)3-9)8-13-14(25)6-11(24)7-18(13)33-23/h2-7,12,23-30H,8H2,1H3
InChIKeyVMGSPYOVWLFNBQ-UHFFFAOYSA-N
XLogP2.54
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.40
LogP ≤ 52.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate?
The IUPAC name of [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate (CID 11363448) is [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate.
What is the SMILES notation for [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate?
The canonical SMILES for [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate is COc1cc(C(=O)OC2Oc3cc(O)cc(O)c3CC2c2cc(O)c(O)c(O)c2)cc(O)c1O.
What is the InChIKey of [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate?
The InChIKey is VMGSPYOVWLFNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O11/c1-32-19-5-10(4-17(28)21(19)30)22(31)34-23-12(9-2-15(26)20(29)16(27)3-9)8-13-14(25)6-11(24)7-18(13)33-23/h2-7,12,23-30H,8H2,1H3.
What are the key properties of [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate?
[5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate has a molecular weight of 472.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate is sourced from PubChem (CID 11363448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).