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

C23H32O18 — CID 118887857

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

[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 118887857) has the molecular formula C23H32O18 and a molecular weight of 596.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 118887857
• Molecular Formula: C23H32O18
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.16
• IUPAC Name: [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)O[C@@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H32O18/c1-8(25)33-7-14-16(34-9(2)26)18(41-23(31)32)20(36-11(4)28)22(39-14)40-19-17(35-10(3)27)15(30)13(6-24)38-21(19)37-12(5)29/h13-22,24,30H,6-7H2,1-5H3,(H,31,32)/t13-,14+,15+,16+,17-,18+,19-,20-,21-,22+/m0/s1
• InChIKey: VRBQLQGOARPMJI-LGDMDPCSSA-N
• XLogP: -1.84
• TPSA: 246.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 118887857) is [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is VRBQLQGOARPMJI-LGDMDPCSSA-N. The full InChI is InChI=1S/C23H32O18/c1-8(25)33-7-14-16(34-9(2)26)18(41-23(31)32)20(36-11(4)28)22(39-14)40-19-17(35-10(3)27)15(30)13(6-24)38-21(19)37-12(5)29/h13-22,24,30H,6-7H2,1-5H3,(H,31,32)/t13-,14+,15+,16+,17-,18+,19-,20-,21-,22+/m0/s1.

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

[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 596.49 g/mol, XLogP of -1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-carboxyoxy-6-[(2R,3S,4S,5R,6S)-2,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118887857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).