methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

C23H29NO12 — CID 124552594

About methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (PubChem CID 124552594) has the molecular formula C23H29NO12 and a molecular weight of 511.48 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
• PubChem CID: 124552594
• Molecular Formula: C23H29NO12
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.17
• IUPAC Name: methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1
• InChI: InChI=1S/C23H29NO12/c1-11(25)24-19-21(34-14(4)28)20(33-13(3)27)18(10-32-12(2)26)36-23(19)35-16-8-7-15(22(29)31-6)9-17(16)30-5/h7-9,18-21,23H,10H2,1-6H3,(H,24,25)/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: RCHPAIQINAEPSO-DLBZZEGUSA-N
• XLogP: 0.52
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?

The IUPAC name of methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (CID 124552594) is methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?

The canonical SMILES for methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1.

What is the InChIKey of methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?

The InChIKey is RCHPAIQINAEPSO-DLBZZEGUSA-N. The full InChI is InChI=1S/C23H29NO12/c1-11(25)24-19-21(34-14(4)28)20(33-13(3)27)18(10-32-12(2)26)36-23(19)35-16-8-7-15(22(29)31-6)9-17(16)30-5/h7-9,18-21,23H,10H2,1-6H3,(H,24,25)/t18-,19+,20+,21-,23-/m1/s1.

What are the key properties of methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?

methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate has a molecular weight of 511.48 g/mol, XLogP of 0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is sourced from PubChem (CID 124552594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).