methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate

C18H26O12 — CID 101206024

About methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate

methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate (PubChem CID 101206024) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
• PubChem CID: 101206024
• Molecular Formula: C18H26O12
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C18H26O12/c1-9(19)26-8-14(28-11(3)21)15(29-12(4)22)16-13(27-10(2)20)7-18(25-6,30-16)17(23)24-5/h13-16H,7-8H2,1-6H3/t13-,14-,15-,16-,18-/m0/s1
• InChIKey: AFMCGNFLLSXRMR-DNCCFGNJSA-N
• XLogP: -0.35
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	0
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 (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate (CID 101206024) is methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate is COC(=O)[C@]1(OC)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate?

The InChIKey is AFMCGNFLLSXRMR-DNCCFGNJSA-N. The full InChI is InChI=1S/C18H26O12/c1-9(19)26-8-14(28-11(3)21)15(29-12(4)22)16-13(27-10(2)20)7-18(25-6,30-16)17(23)24-5/h13-16H,7-8H2,1-6H3/t13-,14-,15-,16-,18-/m0/s1.

What are the key properties of methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate?

methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate has a molecular weight of 434.39 g/mol, XLogP of -0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate is sourced from PubChem (CID 101206024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).