2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate

C30H37NO7 — CID 124580039

About 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate

2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate (PubChem CID 124580039) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
• PubChem CID: 124580039
• Molecular Formula: C30H37NO7
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.26
• IUPAC Name: 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
• SMILES: CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1
• InChI: InChI=1S/C30H37NO7/c1-5-16-36-28(33)21-11-13-22(14-12-21)31-27(32)18-37-29(34)24-8-6-7-9-25(24)30(35)38-26-17-20(4)10-15-23(26)19(2)3/h6-9,11-14,19-20,23,26H,5,10,15-18H2,1-4H3,(H,31,32)/t20-,23-,26-/m1/s1
• InChIKey: KGJGZDLIWCILHW-ROSOWXQZSA-N
• XLogP: 5.67
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate (CID 124580039) is 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate is CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1.

What is the InChIKey of 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate?

The InChIKey is KGJGZDLIWCILHW-ROSOWXQZSA-N. The full InChI is InChI=1S/C30H37NO7/c1-5-16-36-28(33)21-11-13-22(14-12-21)31-27(32)18-37-29(34)24-8-6-7-9-25(24)30(35)38-26-17-20(4)10-15-23(26)19(2)3/h6-9,11-14,19-20,23,26H,5,10,15-18H2,1-4H3,(H,31,32)/t20-,23-,26-/m1/s1.

What are the key properties of 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate?

2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 124580039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).