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

C33H40Cl3NO17 — CID 138963209

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

[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 138963209) has the molecular formula C33H40Cl3NO17 and a molecular weight of 829.03 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 138963209
• Molecular Formula: C33H40Cl3NO17
• Molecular Weight: 829.03 g/mol
• Exact Mass: 827.14
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C33H40Cl3NO17/c1-15(38)45-14-23-24(46-16(2)39)26(47-17(3)40)28(49-19(5)42)30(52-23)53-25-22(13-44-12-21-10-8-7-9-11-21)51-31(54-32(37)33(34,35)36)29(50-20(6)43)27(25)48-18(4)41/h7-11,22-31,37H,12-14H2,1-6H3/b37-32+/t22?,23?,24-,25+,26?,27?,28?,29?,30+,31+/m1/s1
• InChIKey: OUVBSXJOVBPNNF-HBBXJBCESA-N
• XLogP: 2.62
• TPSA: 227.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.03
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 138963209) is [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl.

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

The InChIKey is OUVBSXJOVBPNNF-HBBXJBCESA-N. The full InChI is InChI=1S/C33H40Cl3NO17/c1-15(38)45-14-23-24(46-16(2)39)26(47-17(3)40)28(49-19(5)42)30(52-23)53-25-22(13-44-12-21-10-8-7-9-11-21)51-31(54-32(37)33(34,35)36)29(50-20(6)43)27(25)48-18(4)41/h7-11,22-31,37H,12-14H2,1-6H3/b37-32+/t22?,23?,24-,25+,26?,27?,28?,29?,30+,31+/m1/s1.

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

[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 829.03 g/mol, XLogP of 2.62, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 138963209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).