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

C24H34O16 — CID 46191993

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 46191993) has the molecular formula C24H34O16 and a molecular weight of 578.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 46191993
• Molecular Formula: C24H34O16
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-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](C)O[C@H](O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H34O16/c1-9-17(34-11(3)26)19(21(23(31)33-9)37-14(6)29)40-24-22(38-15(7)30)20(36-13(5)28)18(35-12(4)27)16(39-24)8-32-10(2)25/h9,16-24,31H,8H2,1-7H3/t9-,16+,17+,18-,19+,20-,21-,22+,23-,24-/m0/s1
• InChIKey: DFTMDHSEJUBFQM-JZHSYRNPSA-N
• XLogP: -0.94
• TPSA: 205.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 46191993) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is DFTMDHSEJUBFQM-JZHSYRNPSA-N. The full InChI is InChI=1S/C24H34O16/c1-9-17(34-11(3)26)19(21(23(31)33-9)37-14(6)29)40-24-22(38-15(7)30)20(36-13(5)28)18(35-12(4)27)16(39-24)8-32-10(2)25/h9,16-24,31H,8H2,1-7H3/t9-,16+,17+,18-,19+,20-,21-,22+,23-,24-/m0/s1.

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 578.52 g/mol, XLogP of -0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).