[1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate

C33H56O7 — CID 159089971

About [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate

[1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate (PubChem CID 159089971) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate
• PubChem CID: 159089971
• Molecular Formula: C33H56O7
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.40
• IUPAC Name: [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate
• SMILES: COC1CC(CC(C)C(OC(=O)C2CCCCC2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)CCC1C
• InChI: InChI=1S/C33H56O7/c1-19(2)27-16-14-23(7)33(37,40-27)31(35)29(34)25-11-9-10-12-26(25)32(36)39-30(20(3)4)22(6)17-24-15-13-21(5)28(18-24)38-8/h19-28,30,37H,9-18H2,1-8H3
• InChIKey: QSFUFHANFHQYTG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate?

The IUPAC name of [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate (CID 159089971) is [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate?

The canonical SMILES for [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate is COC1CC(CC(C)C(OC(=O)C2CCCCC2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)CCC1C.

What is the InChIKey of [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate?

The InChIKey is QSFUFHANFHQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O7/c1-19(2)27-16-14-23(7)33(37,40-27)31(35)29(34)25-11-9-10-12-26(25)32(36)39-30(20(3)4)22(6)17-24-15-13-21(5)28(18-24)38-8/h19-28,30,37H,9-18H2,1-8H3.

What are the key properties of [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate?

[1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate has a molecular weight of 564.80 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159089971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).