methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C20H28O13 — CID 15109769

About methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 15109769) has the molecular formula C20H28O13 and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 15109769
• Molecular Formula: C20H28O13
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.15
• IUPAC Name: methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)C[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C20H28O13/c1-10(21)28-9-17(30-12(3)23)18(31-13(4)24)16-7-15(29-11(2)22)8-20(33-16,19(26)27-6)32-14(5)25/h15-18H,7-9H2,1-6H3/t15-,16-,17-,18+,20+/m1/s1
• InChIKey: HNKKNHLCOFFWBY-KLBVCGFUSA-N
• XLogP: -0.04
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 15109769) is methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)C[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is HNKKNHLCOFFWBY-KLBVCGFUSA-N. The full InChI is InChI=1S/C20H28O13/c1-10(21)28-9-17(30-12(3)23)18(31-13(4)24)16-7-15(29-11(2)22)8-20(33-16,19(26)27-6)32-14(5)25/h15-18H,7-9H2,1-6H3/t15-,16-,17-,18+,20+/m1/s1.

What are the key properties of methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 476.43 g/mol, XLogP of -0.04, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 15109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).