[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate

C17H26O13 — CID 91858455

About [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate (PubChem CID 91858455) has the molecular formula C17H26O13 and a molecular weight of 438.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
• PubChem CID: 91858455
• Molecular Formula: C17H26O13
• Molecular Weight: 438.38 g/mol
• Exact Mass: 438.14
• IUPAC Name: [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C17H26O13/c1-6(18)25-5-10-14(27-7(2)19)15(28-8(3)20)17(30-10)26-4-9-11(21)12(22)13(23)16(24)29-9/h9-17,21-24H,4-5H2,1-3H3/t9-,10+,11-,12+,13-,14+,15-,16?,17-/m1/s1
• InChIKey: FQBXMWOEWLUFKG-IEQCBPPLSA-N
• XLogP: -3.05
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.38
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	4
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 [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate (CID 91858455) is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate?

The InChIKey is FQBXMWOEWLUFKG-IEQCBPPLSA-N. The full InChI is InChI=1S/C17H26O13/c1-6(18)25-5-10-14(27-7(2)19)15(28-8(3)20)17(30-10)26-4-9-11(21)12(22)13(23)16(24)29-9/h9-17,21-24H,4-5H2,1-3H3/t9-,10+,11-,12+,13-,14+,15-,16?,17-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate?

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate has a molecular weight of 438.38 g/mol, XLogP of -3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 91858455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).