[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C45H58O10 — CID 57366047

About [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 57366047) has the molecular formula C45H58O10 and a molecular weight of 758.95 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 57366047
• Molecular Formula: C45H58O10
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.40
• IUPAC Name: [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C45H58O10/c1-41(2,3)37(46)52-33-32(28-50-45(29-22-16-13-17-23-29,30-24-18-14-19-25-30)31-26-20-15-21-27-31)51-36(55-40(49)44(10,11)12)35(54-39(48)43(7,8)9)34(33)53-38(47)42(4,5)6/h13-27,32-36H,28H2,1-12H3/t32-,33-,34+,35+,36?/m1/s1
• InChIKey: GRKGLRZOPBVOSM-AMTMJGOGSA-N
• XLogP: 8.18
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 57366047) is [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is GRKGLRZOPBVOSM-AMTMJGOGSA-N. The full InChI is InChI=1S/C45H58O10/c1-41(2,3)37(46)52-33-32(28-50-45(29-22-16-13-17-23-29,30-24-18-14-19-25-30)31-26-20-15-21-27-31)51-36(55-40(49)44(10,11)12)35(54-39(48)43(7,8)9)34(33)53-38(47)42(4,5)6/h13-27,32-36H,28H2,1-12H3/t32-,33-,34+,35+,36?/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 758.95 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57366047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).