[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate

C32H44O6 — CID 10885882

About [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 10885882) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
• PubChem CID: 10885882
• Molecular Formula: C32H44O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.31
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
• SMILES: COC(OC)C1(O)C(C)C(=O)CCC1(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H44O6/c1-20-12-15-25(30(3,4)24-14-13-22-10-8-9-11-23(22)19-24)27(18-20)38-28(34)31(5)17-16-26(33)21(2)32(31,35)29(36-6)37-7/h8-11,13-14,19-21,25,27,29,35H,12,15-18H2,1-7H3/t20-,21?,25-,27-,31?,32?/m1/s1
• InChIKey: SHUOHCLUKZLFFV-XUODCCBHSA-N
• XLogP: 5.82
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate (CID 10885882) is [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate is COC(OC)C1(O)C(C)C(=O)CCC1(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc2ccccc2c1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?

The InChIKey is SHUOHCLUKZLFFV-XUODCCBHSA-N. The full InChI is InChI=1S/C32H44O6/c1-20-12-15-25(30(3,4)24-14-13-22-10-8-9-11-23(22)19-24)27(18-20)38-28(34)31(5)17-16-26(33)21(2)32(31,35)29(36-6)37-7/h8-11,13-14,19-21,25,27,29,35H,12,15-18H2,1-7H3/t20-,21?,25-,27-,31?,32?/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?

[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 524.70 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10885882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).