[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

C43H48O17 — CID 540714

About [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 540714) has the molecular formula C43H48O17 and a molecular weight of 836.84 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• PubChem CID: 540714
• Molecular Formula: C43H48O17
• Molecular Weight: 836.84 g/mol
• Exact Mass: 836.29
• IUPAC Name: [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C43H48O17/c1-25(44)51-22-35-37(54-27(3)46)40(57-30(6)49)42(59-35,24-52-26(2)45)60-41-39(56-29(5)48)38(55-28(4)47)36(50)34(58-41)23-53-43(31-16-10-7-11-17-31,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-21,34-41,50H,22-24H2,1-6H3
• InChIKey: RTDPADHOPLLLHA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 214.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.84
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 540714) is [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The InChIKey is RTDPADHOPLLLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O17/c1-25(44)51-22-35-37(54-27(3)46)40(57-30(6)49)42(59-35,24-52-26(2)45)60-41-39(56-29(5)48)38(55-28(4)47)36(50)34(58-41)23-53-43(31-16-10-7-11-17-31,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-21,34-41,50H,22-24H2,1-6H3.

What are the key properties of [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 836.84 g/mol, XLogP of 3.05, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 540714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).