[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C34H41NO18 — CID 124837202

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 124837202) has the molecular formula C34H41NO18 and a molecular weight of 751.69 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 124837202
• Molecular Formula: C34H41NO18
• Molecular Weight: 751.69 g/mol
• Exact Mass: 751.23
• IUPAC Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H](C#N)c3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H41NO18/c1-16(36)43-14-25-27(45-17(2)37)29(47-19(4)39)31(49-21(6)41)33(52-25)44-15-26-28(46-18(3)38)30(48-20(5)40)32(50-22(7)42)34(53-26)51-24(13-35)23-11-9-8-10-12-23/h8-12,24-34H,14-15H2,1-7H3/t24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1
• InChIKey: VOZGJFHALJQFKA-LUWBHAIDSA-N
• XLogP: 0.89
• TPSA: 244.81 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.69
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 124837202) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H](C#N)c3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=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 [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is VOZGJFHALJQFKA-LUWBHAIDSA-N. The full InChI is InChI=1S/C34H41NO18/c1-16(36)43-14-25-27(45-17(2)37)29(47-19(4)39)31(49-21(6)41)33(52-25)44-15-26-28(46-18(3)38)30(48-20(5)40)32(50-22(7)42)34(53-26)51-24(13-35)23-11-9-8-10-12-23/h8-12,24-34H,14-15H2,1-7H3/t24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 751.69 g/mol, XLogP of 0.89, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).