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

C24H34O17 — CID 169446874

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 169446874) has the molecular formula C24H34O17 and a molecular weight of 594.52 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 169446874
• Molecular Formula: C24H34O17
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.18
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(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)[C@H](OC(C)=O)C(O)O[C@@H]2CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H34O17/c1-9(26)33-8-16-18(34-10(2)27)20(36-12(4)29)22(38-14(6)31)24(40-16)41-17-15(7-25)39-23(32)21(37-13(5)30)19(17)35-11(3)28/h15-25,32H,7-8H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23?,24-/m1/s1
• InChIKey: QVXGVPCIIBPNAG-NWVCTDAPSA-N
• XLogP: -1.97
• TPSA: 225.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	2
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,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 169446874) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(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)[C@H](OC(C)=O)C(O)O[C@@H]2CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is QVXGVPCIIBPNAG-NWVCTDAPSA-N. The full InChI is InChI=1S/C24H34O17/c1-9(26)33-8-16-18(34-10(2)27)20(36-12(4)29)22(38-14(6)31)24(40-16)41-17-15(7-25)39-23(32)21(37-13(5)30)19(17)35-11(3)28/h15-25,32H,7-8H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23?,24-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 594.52 g/mol, XLogP of -1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 169446874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).