[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C18H28O13 — CID 91854839

About [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91854839) has the molecular formula C18H28O13 and a molecular weight of 452.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 91854839
• Molecular Formula: C18H28O13
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H28O13/c1-6-11(22)12(23)13(24)18(27-6)31-16-15(29-9(4)21)14(28-8(3)20)10(30-17(16)25)5-26-7(2)19/h6,10-18,22-25H,5H2,1-4H3/t6-,10-,11-,12+,13-,14-,15+,16-,17-,18+/m1/s1
• InChIKey: DVNIAXZCLACEND-QALYYZLLSA-N
• XLogP: -2.66
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	-2.66
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 [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 91854839) is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

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

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is DVNIAXZCLACEND-QALYYZLLSA-N. The full InChI is InChI=1S/C18H28O13/c1-6-11(22)12(23)13(24)18(27-6)31-16-15(29-9(4)21)14(28-8(3)20)10(30-17(16)25)5-26-7(2)19/h6,10-18,22-25H,5H2,1-4H3/t6-,10-,11-,12+,13-,14-,15+,16-,17-,18+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 452.41 g/mol, XLogP of -2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91854839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).