(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid

C29H26N2O15 — CID 126386353

About (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid

(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126386353) has the molecular formula C29H26N2O15 and a molecular weight of 642.53 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126386353
• Molecular Formula: C29H26N2O15
• Molecular Weight: 642.53 g/mol
• Exact Mass: 642.13
• IUPAC Name: (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccco2)ccc1OC(C)=O
• InChI: InChI=1S/C29H26N2O15/c1-14(32)43-18-9-7-16(12-21(18)40-3)28(38)45-23(26(35)31-30-25(34)20-6-5-11-42-20)24(27(36)37)46-29(39)17-8-10-19(44-15(2)33)22(13-17)41-4/h5-13,23-24H,1-4H3,(H,30,34)(H,31,35)(H,36,37)/t23-,24-/m1/s1
• InChIKey: NHGPQXHUDHDDIC-DNQXCXABSA-N
• XLogP: 1.44
• TPSA: 232.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.53
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid (CID 126386353) is (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid is COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccco2)ccc1OC(C)=O.

What is the InChIKey of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The InChIKey is NHGPQXHUDHDDIC-DNQXCXABSA-N. The full InChI is InChI=1S/C29H26N2O15/c1-14(32)43-18-9-7-16(12-21(18)40-3)28(38)45-23(26(35)31-30-25(34)20-6-5-11-42-20)24(27(36)37)46-29(39)17-8-10-19(44-15(2)33)22(13-17)41-4/h5-13,23-24H,1-4H3,(H,30,34)(H,31,35)(H,36,37)/t23-,24-/m1/s1.

What are the key properties of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?

(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 642.53 g/mol, XLogP of 1.44, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126386353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).