[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate

C28H20O10 — CID 58912231

IUPAC[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
SMILESCc1ccc(OC(=O)c2cc(OC(=O)c3cc(O)cc(O)c3)cc(OC(=O)c3cc(O)cc(O)c3)c2)cc1
InChIInChI=1S/C28H20O10/c1-15-2-4-23(5-3-15)36-28(35)18-10-24(37-26(33)16-6-19(29)12-20(30)7-16)14-25(11-18)38-27(34)17-8-21(31)13-22(32)9-17/h2-14,29-32H,1H3
InChIKeyIKOYDDUJIIWUMN-UHFFFAOYSA-N
MW516.46 g/mol
LogP4.48
Rot. Bonds6

About [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate

[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate (PubChem CID 58912231) has the molecular formula C28H20O10 and a molecular weight of 516.46 g/mol. Its IUPAC name is [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
PubChem CID58912231
Molecular FormulaC28H20O10
Molecular Weight516.46 g/mol
Exact Mass516.11
IUPAC Name[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
SMILESCc1ccc(OC(=O)c2cc(OC(=O)c3cc(O)cc(O)c3)cc(OC(=O)c3cc(O)cc(O)c3)c2)cc1
InChIInChI=1S/C28H20O10/c1-15-2-4-23(5-3-15)36-28(35)18-10-24(37-26(33)16-6-19(29)12-20(30)7-16)14-25(11-18)38-27(34)17-8-21(31)13-22(32)9-17/h2-14,29-32H,1H3
InChIKeyIKOYDDUJIIWUMN-UHFFFAOYSA-N
XLogP4.48
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
CID 67988204
[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
CID 58711121
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate?
The IUPAC name of [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate (CID 58912231) is [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate is Cc1ccc(OC(=O)c2cc(OC(=O)c3cc(O)cc(O)c3)cc(OC(=O)c3cc(O)cc(O)c3)c2)cc1.
What is the InChIKey of [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate?
The InChIKey is IKOYDDUJIIWUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O10/c1-15-2-4-23(5-3-15)36-28(35)18-10-24(37-26(33)16-6-19(29)12-20(30)7-16)14-25(11-18)38-27(34)17-8-21(31)13-22(32)9-17/h2-14,29-32H,1H3.
What are the key properties of [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate?
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate has a molecular weight of 516.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 58912231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).