methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C25H32O15 — CID 10555106

About methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 10555106) has the molecular formula C25H32O15 and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 10555106
• Molecular Formula: C25H32O15
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.17
• IUPAC Name: methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]([C@@H]2CO2)[C@@H]1CC=O
• InChI: InChI=1S/C25H32O15/c1-11(27)33-10-18-20(36-12(2)28)21(37-13(3)29)22(38-14(4)30)25(39-18)40-24-19(17-9-34-17)15(6-7-26)16(8-35-24)23(31)32-5/h7-8,15,17-22,24-25H,6,9-10H2,1-5H3/t15-,17+,18-,19+,20-,21+,22-,24+,25+/m1/s1
• InChIKey: JDCQQYHMSGZYRM-NYAWZZJCSA-N
• XLogP: -0.28
• TPSA: 188.79 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 10555106) is methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]([C@@H]2CO2)[C@@H]1CC=O.

What is the InChIKey of methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is JDCQQYHMSGZYRM-NYAWZZJCSA-N. The full InChI is InChI=1S/C25H32O15/c1-11(27)33-10-18-20(36-12(2)28)21(37-13(3)29)22(38-14(4)30)25(39-18)40-24-19(17-9-34-17)15(6-7-26)16(8-35-24)23(31)32-5/h7-8,15,17-22,24-25H,6,9-10H2,1-5H3/t15-,17+,18-,19+,20-,21+,22-,24+,25+/m1/s1.

What are the key properties of methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 572.52 g/mol, XLogP of -0.28, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 10555106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).