[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate

C24H16O10 — CID 25157655

IUPAC[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc2cc(OC(=O)c3cc(O)c(O)c(O)c3)ccc2c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H16O10/c25-17-7-13(8-18(26)21(17)29)23(31)33-15-3-1-11-5-16(4-2-12(11)6-15)34-24(32)14-9-19(27)22(30)20(28)10-14/h1-10,25-30H
InChIKeyRAIPJGBTULJXSU-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.51
Rot. Bonds4

About [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate

[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate (PubChem CID 25157655) has the molecular formula C24H16O10 and a molecular weight of 464.38 g/mol. Its IUPAC name is [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
PubChem CID25157655
Molecular FormulaC24H16O10
Molecular Weight464.38 g/mol
Exact Mass464.07
IUPAC Name[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc2cc(OC(=O)c3cc(O)c(O)c(O)c3)ccc2c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H16O10/c25-17-7-13(8-18(26)21(17)29)23(31)33-15-3-1-11-5-16(4-2-12(11)6-15)34-24(32)14-9-19(27)22(30)20(28)10-14/h1-10,25-30H
InChIKeyRAIPJGBTULJXSU-UHFFFAOYSA-N
XLogP3.51
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 53.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 24853967
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
CID 85130163
(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate
CID 143504354
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
naphthalen-2-yl 4-methoxybenzoate
CID 532400
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
CID 24853966
(3,4,5-trihydroxybenzoyl)oxythallium
CID 172548322
(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
CID 19781384

Frequently Asked Questions

What is the IUPAC name of [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate (CID 25157655) is [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1ccc2cc(OC(=O)c3cc(O)c(O)c(O)c3)ccc2c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is RAIPJGBTULJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O10/c25-17-7-13(8-18(26)21(17)29)23(31)33-15-3-1-11-5-16(4-2-12(11)6-15)34-24(32)14-9-19(27)22(30)20(28)10-14/h1-10,25-30H.
What are the key properties of [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate?
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 464.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 25157655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).