4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate

C28H21O16- — CID 54728055

IUPAC4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
SMILESCc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C21H16O11.C7H6O5/c1-8-2-11(22)18(27)15(3-8)31-21(30)10-6-14(25)19(28)16(7-10)32-20(29)9-4-12(23)17(26)13(24)5-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-7,22-28H,1H3;1-2,8-10H,(H,11,12)/p-1
InChIKeyONNAWXHTRXVHIR-UHFFFAOYSA-M
MW613.46 g/mol
LogP2.24
Rot. Bonds5

About 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate

4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate (PubChem CID 54728055) has the molecular formula C28H21O16- and a molecular weight of 613.46 g/mol. Its IUPAC name is 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
PubChem CID54728055
Molecular FormulaC28H21O16-
Molecular Weight613.46 g/mol
Exact Mass613.08
IUPAC Name4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
SMILESCc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C21H16O11.C7H6O5/c1-8-2-11(22)18(27)15(3-8)31-21(30)10-6-14(25)19(28)16(7-10)32-20(29)9-4-12(23)17(26)13(24)5-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-7,22-28H,1H3;1-2,8-10H,(H,11,12)/p-1
InChIKeyONNAWXHTRXVHIR-UHFFFAOYSA-M
XLogP2.24
TPSA295.03 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 52.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 165034822
3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid
CID 164962105
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
CID 162952851
tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
bismuth 4-carboxy-2,6-dihydroxyphenolate
CID 54698176
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
CID 139835133
hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
CID 173410095
bismuth;copper;pentakis(4-carboxy-2,6-dihydroxyphenolate)
CID 175210164
3,4,5-trihydroxybenzoic acid
CID 370
4-carboxy-2,6-dihydroxyphenolate;trimethylazanium;chloride
CID 174633129

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate (CID 54728055) is 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate is Cc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(O)c([O-])c(O)c1.
What is the InChIKey of 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is ONNAWXHTRXVHIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16O11.C7H6O5/c1-8-2-11(22)18(27)15(3-8)31-21(30)10-6-14(25)19(28)16(7-10)32-20(29)9-4-12(23)17(26)13(24)5-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-7,22-28H,1H3;1-2,8-10H,(H,11,12)/p-1.
What are the key properties of 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate?
4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 613.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 54728055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).