4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate

C32H38O8 — CID 68592654

IUPAC4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCCCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1
InChIInChI=1S/C32H38O8/c33-27(23-13-3-1-4-14-23)31(37)19-9-7-17-25(31)29(35)39-21-11-12-22-40-30(36)26-18-8-10-20-32(26,38)28(34)24-15-5-2-6-16-24/h1-6,13-16,25-26,37-38H,7-12,17-22H2/t25-,26?,31-,32?/m1/s1
InChIKeyQDAVEPMAYFXWIN-APOFCNIKSA-N
MW550.65 g/mol
LogP4.46
Rot. Bonds11

About 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate

4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 68592654) has the molecular formula C32H38O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID68592654
Molecular FormulaC32H38O8
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC Name4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCCCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1
InChIInChI=1S/C32H38O8/c33-27(23-13-3-1-4-14-23)31(37)19-9-7-17-25(31)29(35)39-21-11-12-22-40-30(36)26-18-8-10-20-32(26,38)28(34)24-15-5-2-6-16-24/h1-6,13-16,25-26,37-38H,7-12,17-22H2/t25-,26?,31-,32?/m1/s1
InChIKeyQDAVEPMAYFXWIN-APOFCNIKSA-N
XLogP4.46
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
CID 68593091
6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 59289826
2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
CID 68594977
cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 123656110
2-benzoyl-N-[2-[(2-benzoyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 59289814
[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 87509483
2-benzoyl-2-methylcyclohexane-1-carboxylic acid
CID 13054540
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate (CID 68592654) is 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate is O=C(OCCCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1.
What is the InChIKey of 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is QDAVEPMAYFXWIN-APOFCNIKSA-N. The full InChI is InChI=1S/C32H38O8/c33-27(23-13-3-1-4-14-23)31(37)19-9-7-17-25(31)29(35)39-21-11-12-22-40-30(36)26-18-8-10-20-32(26,38)28(34)24-15-5-2-6-16-24/h1-6,13-16,25-26,37-38H,7-12,17-22H2/t25-,26?,31-,32?/m1/s1.
What are the key properties of 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 550.65 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 68592654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).