diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

C36H48O6 — CID 173329737

IUPACdiethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C1(CCCCC)CCC(c2ccccc2)CC1
InChIInChI=1S/C36H48O6/c1-5-9-16-23-35(24-21-28(22-25-35)27-17-12-10-13-18-27)29(6-2)26-36(30-19-14-11-15-20-30)41-31(33(37)39-7-3)32(42-36)34(38)40-8-4/h6,10-15,17-20,28-29,31-32H,2,5,7-9,16,21-26H2,1,3-4H3/t28?,29?,31-,32-,35?/m1/s1
InChIKeyRTJUOQUQLCYROG-FXWXLENXSA-N
MW576.77 g/mol
LogP7.87
Rot. Bonds14

About diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 173329737) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID173329737
Molecular FormulaC36H48O6
Molecular Weight576.77 g/mol
Exact Mass576.35
IUPAC Namediethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C1(CCCCC)CCC(c2ccccc2)CC1
InChIInChI=1S/C36H48O6/c1-5-9-16-23-35(24-21-28(22-25-35)27-17-12-10-13-18-27)29(6-2)26-36(30-19-14-11-15-20-30)41-31(33(37)39-7-3)32(42-36)34(38)40-8-4/h6,10-15,17-20,28-29,31-32H,2,5,7-9,16,21-26H2,1,3-4H3/t28?,29?,31-,32-,35?/m1/s1
InChIKeyRTJUOQUQLCYROG-FXWXLENXSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 173329712
dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate
CID 173329726
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl (4R,5R)-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 102320644
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 71483597
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
CID 175842476
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 175751410

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (CID 173329737) is diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is C=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C1(CCCCC)CCC(c2ccccc2)CC1.
What is the InChIKey of diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is RTJUOQUQLCYROG-FXWXLENXSA-N. The full InChI is InChI=1S/C36H48O6/c1-5-9-16-23-35(24-21-28(22-25-35)27-17-12-10-13-18-27)29(6-2)26-36(30-19-14-11-15-20-30)41-31(33(37)39-7-3)32(42-36)34(38)40-8-4/h6,10-15,17-20,28-29,31-32H,2,5,7-9,16,21-26H2,1,3-4H3/t28?,29?,31-,32-,35?/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 576.77 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 173329737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).