4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid

C30H22O16 — CID 118199761

About 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid

4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid (PubChem CID 118199761) has the molecular formula C30H22O16 and a molecular weight of 638.49 g/mol. Its IUPAC name is 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid.

Molecular Properties

• Compound Name: 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid
• PubChem CID: 118199761
• Molecular Formula: C30H22O16
• Molecular Weight: 638.49 g/mol
• Exact Mass: 638.09
• IUPAC Name: 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid
• SMILES: Cc1ccc(C(=O)OCC(COC(=O)c2ccc(OC=O)c(OC=O)c2)OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
• InChI: InChI=1S/C30H22O16/c1-15-2-3-16(8-21(15)26(35)36)28(39)42-11-19(46-30(41)17-4-6-20(25(33)34)22(9-17)27(37)38)12-43-29(40)18-5-7-23(44-13-31)24(10-18)45-14-32/h2-10,13-14,19H,11-12H2,1H3,(H,33,34)(H,35,36)(H,37,38)
• InChIKey: RMPGAUYMQJLKEL-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 243.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid?

The IUPAC name of 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid (CID 118199761) is 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid.

What is the SMILES notation for 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid?

The canonical SMILES for 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid is Cc1ccc(C(=O)OCC(COC(=O)c2ccc(OC=O)c(OC=O)c2)OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.

What is the InChIKey of 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid?

The InChIKey is RMPGAUYMQJLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O16/c1-15-2-3-16(8-21(15)26(35)36)28(39)42-11-19(46-30(41)17-4-6-20(25(33)34)22(9-17)27(37)38)12-43-29(40)18-5-7-23(44-13-31)24(10-18)45-14-32/h2-10,13-14,19H,11-12H2,1H3,(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid?

4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid has a molecular weight of 638.49 g/mol, XLogP of 2.40, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid is sourced from PubChem (CID 118199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).