[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C23H18O9 — CID 88590547

IUPAC[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C23H18O9/c1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12/h2-9,24-28H,10H2,1H3
InChIKeyZPZNFRORVLQQCS-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.38
Rot. Bonds4

About [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 88590547) has the molecular formula C23H18O9 and a molecular weight of 438.39 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID88590547
Molecular FormulaC23H18O9
Molecular Weight438.39 g/mol
Exact Mass438.10
IUPAC Name[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C23H18O9/c1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12/h2-9,24-28H,10H2,1H3
InChIKeyZPZNFRORVLQQCS-UHFFFAOYSA-N
XLogP3.38
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 159766892
2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 162869591
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[(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-dihydroxy-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-2-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 11363448

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 88590547) is [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate is COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1.
What is the InChIKey of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is ZPZNFRORVLQQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O9/c1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12/h2-9,24-28H,10H2,1H3.
What are the key properties of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 438.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 88590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).