[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate

C32H28O8 — CID 10602531

IUPAC[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(O)cc4O)cc3)CCCCC2)cc1)c1ccc(O)cc1O
InChIInChI=1S/C32H28O8/c33-22-8-14-26(28(35)18-22)30(37)39-24-10-4-20(5-11-24)32(16-2-1-3-17-32)21-6-12-25(13-7-21)40-31(38)27-15-9-23(34)19-29(27)36/h4-15,18-19,33-36H,1-3,16-17H2
InChIKeyMEWVUUGXUZOQCA-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.20
Rot. Bonds6

About [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate

[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate (PubChem CID 10602531) has the molecular formula C32H28O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate
PubChem CID10602531
Molecular FormulaC32H28O8
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC Name[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(O)cc4O)cc3)CCCCC2)cc1)c1ccc(O)cc1O
InChIInChI=1S/C32H28O8/c33-22-8-14-26(28(35)18-22)30(37)39-24-10-4-20(5-11-24)32(16-2-1-3-17-32)21-6-12-25(13-7-21)40-31(38)27-15-9-23(34)19-29(27)36/h4-15,18-19,33-36H,1-3,16-17H2
InChIKeyMEWVUUGXUZOQCA-UHFFFAOYSA-N
XLogP6.20
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate?
The IUPAC name of [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate (CID 10602531) is [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate is O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(O)cc4O)cc3)CCCCC2)cc1)c1ccc(O)cc1O.
What is the InChIKey of [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate?
The InChIKey is MEWVUUGXUZOQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O8/c33-22-8-14-26(28(35)18-22)30(37)39-24-10-4-20(5-11-24)32(16-2-1-3-17-32)21-6-12-25(13-7-21)40-31(38)27-15-9-23(34)19-29(27)36/h4-15,18-19,33-36H,1-3,16-17H2.
What are the key properties of [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate?
[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate has a molecular weight of 540.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 10602531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).