[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C26H36O18 — CID 99647589

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

[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 99647589) has the molecular formula C26H36O18 and a molecular weight of 636.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 99647589
• Molecular Formula: C26H36O18
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.19
• IUPAC Name: [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H36O18/c1-10(27)35-8-17-20(21(38-13(4)30)23(25(34)42-17)40-15(6)32)44-26-24(41-16(7)33)22(39-14(5)31)19(37-12(3)29)18(43-26)9-36-11(2)28/h17-26,34H,8-9H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
• InChIKey: QBBPOGFLHMTZQB-RPTJQTOVSA-N
• XLogP: -1.40
• TPSA: 232.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 99647589) is [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is QBBPOGFLHMTZQB-RPTJQTOVSA-N. The full InChI is InChI=1S/C26H36O18/c1-10(27)35-8-17-20(21(38-13(4)30)23(25(34)42-17)40-15(6)32)44-26-24(41-16(7)33)22(39-14(5)31)19(37-12(3)29)18(43-26)9-36-11(2)28/h17-26,34H,8-9H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1.

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

[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 636.56 g/mol, XLogP of -1.40, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 99647589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).