bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate

C40H56O6 — CID 139845096

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CC(OCc3ccccc3)(OCc3ccccc3)C2C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C40H56O6/c1-26(2)32-19-17-28(5)21-35(32)45-38(41)34-23-40(43-24-30-13-9-7-10-14-30,44-25-31-15-11-8-12-16-31)37(34)39(42)46-36-22-29(6)18-20-33(36)27(3)4/h7-16,26-29,32-37H,17-25H2,1-6H3
InChIKeyLCEZOQBXNGWMNY-UHFFFAOYSA-N
MW632.88 g/mol
LogP8.76
Rot. Bonds12

About bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate

bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate (PubChem CID 139845096) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
PubChem CID139845096
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CC(OCc3ccccc3)(OCc3ccccc3)C2C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C40H56O6/c1-26(2)32-19-17-28(5)21-35(32)45-38(41)34-23-40(43-24-30-13-9-7-10-14-30,44-25-31-15-11-8-12-16-31)37(34)39(42)46-36-22-29(6)18-20-33(36)27(3)4/h7-16,26-29,32-37H,17-25H2,1-6H3
InChIKeyLCEZOQBXNGWMNY-UHFFFAOYSA-N
XLogP8.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
CID 139246703
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
CID 11255989
(5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
CID 139845091
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate (CID 139845096) is bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate is CC1CCC(C(C)C)C(OC(=O)C2CC(OCc3ccccc3)(OCc3ccccc3)C2C(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate?
The InChIKey is LCEZOQBXNGWMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O6/c1-26(2)32-19-17-28(5)21-35(32)45-38(41)34-23-40(43-24-30-13-9-7-10-14-30,44-25-31-15-11-8-12-16-31)37(34)39(42)46-36-22-29(6)18-20-33(36)27(3)4/h7-16,26-29,32-37H,17-25H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate?
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate has a molecular weight of 632.88 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 139845096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).