[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate

C31H40O6 — CID 171442994

IUPAC[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate
SMILESCc1cc(O)c(C)c(C(=O)OC2CCC(CC3CCC(OC(=O)c4cc(C)cc(O)c4C)CC3)CC2)c1
InChIInChI=1S/C31H40O6/c1-18-13-26(20(3)28(32)15-18)30(34)36-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)37-31(35)27-14-19(2)16-29(33)21(27)4/h13-16,22-25,32-33H,5-12,17H2,1-4H3
InChIKeyHNOGUNPPNLRRHK-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.85
Rot. Bonds6

About [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate

[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate (PubChem CID 171442994) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate
PubChem CID171442994
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate
SMILESCc1cc(O)c(C)c(C(=O)OC2CCC(CC3CCC(OC(=O)c4cc(C)cc(O)c4C)CC3)CC2)c1
InChIInChI=1S/C31H40O6/c1-18-13-26(20(3)28(32)15-18)30(34)36-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)37-31(35)27-14-19(2)16-29(33)21(27)4/h13-16,22-25,32-33H,5-12,17H2,1-4H3
InChIKeyHNOGUNPPNLRRHK-UHFFFAOYSA-N
XLogP6.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate?
The IUPAC name of [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate (CID 171442994) is [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate.
What is the SMILES notation for [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate?
The canonical SMILES for [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate is Cc1cc(O)c(C)c(C(=O)OC2CCC(CC3CCC(OC(=O)c4cc(C)cc(O)c4C)CC3)CC2)c1.
What is the InChIKey of [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate?
The InChIKey is HNOGUNPPNLRRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-18-13-26(20(3)28(32)15-18)30(34)36-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)37-31(35)27-14-19(2)16-29(33)21(27)4/h13-16,22-25,32-33H,5-12,17H2,1-4H3.
What are the key properties of [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate?
[4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate has a molecular weight of 508.66 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-hydroxy-2,5-dimethylbenzoyl)oxycyclohexyl]methyl]cyclohexyl] 3-hydroxy-2,5-dimethylbenzoate is sourced from PubChem (CID 171442994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).