3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid

C21H16O13 — CID 175870436

IUPAC3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid
SMILESO=C(Oc1cc(C(=O)O)cc(O)c1O)C1=CCC(O)(O)C(OC(=O)c2cc(O)c(O)c(O)c2)=C1
InChIInChI=1S/C21H16O13/c22-11-4-10(5-12(23)16(11)25)20(30)34-15-7-8(1-2-21(15,31)32)19(29)33-14-6-9(18(27)28)3-13(24)17(14)26/h1,3-7,22-26,31-32H,2H2,(H,27,28)
InChIKeyRAJURNXLBDHKED-UHFFFAOYSA-N
MW476.35 g/mol
LogP0.57
Rot. Bonds5

About 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid

3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid (PubChem CID 175870436) has the molecular formula C21H16O13 and a molecular weight of 476.35 g/mol. Its IUPAC name is 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid
PubChem CID175870436
Molecular FormulaC21H16O13
Molecular Weight476.35 g/mol
Exact Mass476.06
IUPAC Name3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid
SMILESO=C(Oc1cc(C(=O)O)cc(O)c1O)C1=CCC(O)(O)C(OC(=O)c2cc(O)c(O)c(O)c2)=C1
InChIInChI=1S/C21H16O13/c22-11-4-10(5-12(23)16(11)25)20(30)34-15-7-8(1-2-21(15,31)32)19(29)33-14-6-9(18(27)28)3-13(24)17(14)26/h1,3-7,22-26,31-32H,2H2,(H,27,28)
InChIKeyRAJURNXLBDHKED-UHFFFAOYSA-N
XLogP0.57
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.35
LogP ≤ 50.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid (CID 175870436) is 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid is O=C(Oc1cc(C(=O)O)cc(O)c1O)C1=CCC(O)(O)C(OC(=O)c2cc(O)c(O)c(O)c2)=C1.
What is the InChIKey of 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid?
The InChIKey is RAJURNXLBDHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O13/c22-11-4-10(5-12(23)16(11)25)20(30)34-15-7-8(1-2-21(15,31)32)19(29)33-14-6-9(18(27)28)3-13(24)17(14)26/h1,3-7,22-26,31-32H,2H2,(H,27,28).
What are the key properties of 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid?
3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid has a molecular weight of 476.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexa-1,5-diene-1-carbonyl]oxy-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 175870436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).