methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate

C30H37NO8 — CID 54071052

About methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate

methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 54071052) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 54071052
• Molecular Formula: C30H37NO8
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.25
• IUPAC Name: methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCCCC1C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)Cc1cccc2ccccc12
• InChI: InChI=1S/C30H37NO8/c1-30(2,3)39-27(34)17-24(31-28(35)22-14-7-8-15-23(22)29(36)37-4)25(32)18-38-26(33)16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,22-24H,7-8,14-18H2,1-4H3,(H,31,35)
• InChIKey: MGLVMHGDHRGWHH-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate (CID 54071052) is methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)Cc1cccc2ccccc12.

What is the InChIKey of methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is MGLVMHGDHRGWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO8/c1-30(2,3)39-27(34)17-24(31-28(35)22-14-7-8-15-23(22)29(36)37-4)25(32)18-38-26(33)16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,22-24H,7-8,14-18H2,1-4H3,(H,31,35).

What are the key properties of methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate?

methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(2-methylpropan-2-yl)oxy]-5-(2-naphthalen-1-ylacetyl)oxy-1,4-dioxopentan-3-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54071052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).