[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate

C33H44O22 — CID 23241412

About [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate (PubChem CID 23241412) has the molecular formula C33H44O22 and a molecular weight of 792.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 23241412
• Molecular Formula: C33H44O22
• Molecular Weight: 792.69 g/mol
• Exact Mass: 792.23
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@](COC(C)=O)(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H44O22/c1-13(34)44-11-23-24(25(46-15(3)36)29(49-18(6)39)32(53-23)52-21(9)42)54-28-26(47-16(4)37)27(48-17(5)38)30(50-19(7)40)33(55-22(10)43,12-45-14(2)35)31(28)51-20(8)41/h23-32H,11-12H2,1-10H3/t23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+/m1/s1
• InChIKey: PCWGTDHXMLQLRL-WRWJWIJTSA-N
• XLogP: -0.94
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.69
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate (CID 23241412) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate?

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

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PCWGTDHXMLQLRL-WRWJWIJTSA-N. The full InChI is InChI=1S/C33H44O22/c1-13(34)44-11-23-24(25(46-15(3)36)29(49-18(6)39)32(53-23)52-21(9)42)54-28-26(47-16(4)37)27(48-17(5)38)30(50-19(7)40)33(55-22(10)43,12-45-14(2)35)31(28)51-20(8)41/h23-32H,11-12H2,1-10H3/t23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 792.69 g/mol, XLogP of -0.94, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 23241412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).