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

C33H42O18 — CID 118869888

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

[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 118869888) has the molecular formula C33H42O18 and a molecular weight of 726.68 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 118869888
• Molecular Formula: C33H42O18
• Molecular Weight: 726.68 g/mol
• Exact Mass: 726.24
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(43-13-23-11-9-8-10-12-23)30(47-21(6)39)33(50-24)51-31-29(46-20(5)38)27(45-19(4)37)25(15-42-17(2)35)49-32(31)48-22(7)40/h8-12,24-33H,13-15H2,1-7H3/t24-,25+,26-,27-,28+,29+,30+,31+,32+,33-/m1/s1
• InChIKey: NEFCZQNXQJQTKZ-RQPCRBTNSA-N
• XLogP: 0.82
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 118869888) is [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is NEFCZQNXQJQTKZ-RQPCRBTNSA-N. The full InChI is InChI=1S/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(43-13-23-11-9-8-10-12-23)30(47-21(6)39)33(50-24)51-31-29(46-20(5)38)27(45-19(4)37)25(15-42-17(2)35)49-32(31)48-22(7)40/h8-12,24-33H,13-15H2,1-7H3/t24-,25+,26-,27-,28+,29+,30+,31+,32+,33-/m1/s1.

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

[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 726.68 g/mol, XLogP of 0.82, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118869888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).