methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate

C28H33NO12 — CID 100987413

About methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate

methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate (PubChem CID 100987413) has the molecular formula C28H33NO12 and a molecular weight of 575.57 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate
• PubChem CID: 100987413
• Molecular Formula: C28H33NO12
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(C#C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1)NC(C)=O
• InChI: InChI=1S/C28H33NO12/c1-15(30)29-22(28(35)36-6)13-21-9-7-20(8-10-21)11-12-23-25(38-17(3)32)27(40-19(5)34)26(39-18(4)33)24(41-23)14-37-16(2)31/h7-10,22-27H,13-14H2,1-6H3,(H,29,30)/t22-,23+,24-,25+,26+,27-/m1/s1
• InChIKey: JBWXOEGQOKPJNS-UBMUWRQFSA-N
• XLogP: 0.38
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate?

The IUPAC name of methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate (CID 100987413) is methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate.

What is the SMILES notation for methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate?

The canonical SMILES for methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate is COC(=O)[C@@H](Cc1ccc(C#C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1)NC(C)=O.

What is the InChIKey of methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate?

The InChIKey is JBWXOEGQOKPJNS-UBMUWRQFSA-N. The full InChI is InChI=1S/C28H33NO12/c1-15(30)29-22(28(35)36-6)13-21-9-7-20(8-10-21)11-12-23-25(38-17(3)32)27(40-19(5)34)26(39-18(4)33)24(41-23)14-37-16(2)31/h7-10,22-27H,13-14H2,1-6H3,(H,29,30)/t22-,23+,24-,25+,26+,27-/m1/s1.

What are the key properties of methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate?

methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate has a molecular weight of 575.57 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-acetamido-3-[4-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate is sourced from PubChem (CID 100987413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).