2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate

C41H38O15 — CID 58658121

About 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 58658121) has the molecular formula C41H38O15 and a molecular weight of 770.74 g/mol. Its IUPAC name is 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
• PubChem CID: 58658121
• Molecular Formula: C41H38O15
• Molecular Weight: 770.74 g/mol
• Exact Mass: 770.22
• IUPAC Name: 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
• SMILES: COC(=O)c1ccccc1COCC(COC(=O)c1ccccc1C(=O)OC)(COC(=O)c1ccccc1C(=O)OC)COC(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C41H38O15/c1-49-34(42)27-14-6-5-13-26(27)21-53-22-41(23-54-38(46)31-18-10-7-15-28(31)35(43)50-2,24-55-39(47)32-19-11-8-16-29(32)36(44)51-3)25-56-40(48)33-20-12-9-17-30(33)37(45)52-4/h5-20H,21-25H2,1-4H3
• InChIKey: AZQGPQNYSMSIIW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 193.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 58658121) is 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1COCC(COC(=O)c1ccccc1C(=O)OC)(COC(=O)c1ccccc1C(=O)OC)COC(=O)c1ccccc1C(=O)OC.

What is the InChIKey of 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate?

The InChIKey is AZQGPQNYSMSIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O15/c1-49-34(42)27-14-6-5-13-26(27)21-53-22-41(23-54-38(46)31-18-10-7-15-28(31)35(43)50-2,24-55-39(47)32-19-11-8-16-29(32)36(44)51-3)25-56-40(48)33-20-12-9-17-30(33)37(45)52-4/h5-20H,21-25H2,1-4H3.

What are the key properties of 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate?

2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 770.74 g/mol, XLogP of 4.91, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 58658121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).