[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate

C24H34O6 — CID 159543394

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
SMILESCOC1CCC(C(O)C(=O)c2ccc(C(=O)OCC3CCC(CO)CC3)cc2)CC1
InChIInChI=1S/C24H34O6/c1-29-21-12-10-19(11-13-21)23(27)22(26)18-6-8-20(9-7-18)24(28)30-15-17-4-2-16(14-25)3-5-17/h6-9,16-17,19,21,23,25,27H,2-5,10-15H2,1H3
InChIKeyNPKLXSDHWLGHSP-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.39
Rot. Bonds8

About [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate

[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate (PubChem CID 159543394) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
PubChem CID159543394
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
SMILESCOC1CCC(C(O)C(=O)c2ccc(C(=O)OCC3CCC(CO)CC3)cc2)CC1
InChIInChI=1S/C24H34O6/c1-29-21-12-10-19(11-13-21)23(27)22(26)18-6-8-20(9-7-18)24(28)30-15-17-4-2-16(14-25)3-5-17/h6-9,16-17,19,21,23,25,27H,2-5,10-15H2,1H3
InChIKeyNPKLXSDHWLGHSP-UHFFFAOYSA-N
XLogP3.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate with MolForge

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Related Compounds

[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
CID 144946673
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
2-cyclopropyl-1-(4-ethylphenyl)-2-hydroxyethanone
CID 103455896
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 161126318
(2R)-2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)butan-1-one
CID 6993745
methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 160989443

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate (CID 159543394) is [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate is COC1CCC(C(O)C(=O)c2ccc(C(=O)OCC3CCC(CO)CC3)cc2)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate?
The InChIKey is NPKLXSDHWLGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-29-21-12-10-19(11-13-21)23(27)22(26)18-6-8-20(9-7-18)24(28)30-15-17-4-2-16(14-25)3-5-17/h6-9,16-17,19,21,23,25,27H,2-5,10-15H2,1H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate?
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate has a molecular weight of 418.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate is sourced from PubChem (CID 159543394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).