methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C26H34O15 — CID 98539590

About methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 98539590) has the molecular formula C26H34O15 and a molecular weight of 586.54 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,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)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 98539590
• Molecular Formula: C26H34O15
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.19
• IUPAC Name: methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=C[C@@H]1[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)OC=C(C(=O)OC)[C@H]1C1OCCO1
• InChI: InChI=1S/C26H34O15/c1-7-16-19(25-33-8-9-34-25)17(23(31)32-6)10-36-24(16)41-26-22(39-15(5)30)21(38-14(4)29)20(37-13(3)28)18(40-26)11-35-12(2)27/h7,10,16,18-22,24-26H,1,8-9,11H2,2-6H3/t16-,18+,19-,20-,21+,22-,24-,26+/m0/s1
• InChIKey: GAMJFBCDYFNXRU-DMISIZIBSA-N
• XLogP: 0.29
• TPSA: 177.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	0.29
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,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)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 98539590) is methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,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)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,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)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@@H]1[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)OC=C(C(=O)OC)[C@H]1C1OCCO1.

What is the InChIKey of methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is GAMJFBCDYFNXRU-DMISIZIBSA-N. The full InChI is InChI=1S/C26H34O15/c1-7-16-19(25-33-8-9-34-25)17(23(31)32-6)10-36-24(16)41-26-22(39-15(5)30)21(38-14(4)29)20(37-13(3)28)18(40-26)11-35-12(2)27/h7,10,16,18-22,24-26H,1,8-9,11H2,2-6H3/t16-,18+,19-,20-,21+,22-,24-,26+/m0/s1.

What are the key properties of methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 586.54 g/mol, XLogP of 0.29, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 98539590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).