[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate

C35H42O8Si — CID 11082658

About [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate

[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate (PubChem CID 11082658) has the molecular formula C35H42O8Si and a molecular weight of 618.80 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 11082658
• Molecular Formula: C35H42O8Si
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.26
• IUPAC Name: [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
• SMILES: CC(C)[Si](OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(C(C)C)C(C)C
• InChI: InChI=1S/C35H42O8Si/c1-23(2)44(24(3)4,25(5)6)39-22-29-30(41-32(36)26-16-10-7-11-17-26)31(42-33(37)27-18-12-8-13-19-27)35(40-29)43-34(38)28-20-14-9-15-21-28/h7-21,23-25,29-31,35H,22H2,1-6H3/t29-,30-,31-,35+/m0/s1
• InChIKey: JXSTXQCWYURLAU-WYODCFETSA-N
• XLogP: 7.21
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate (CID 11082658) is [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate is CC(C)[Si](OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(C(C)C)C(C)C.

What is the InChIKey of [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate?

The InChIKey is JXSTXQCWYURLAU-WYODCFETSA-N. The full InChI is InChI=1S/C35H42O8Si/c1-23(2)44(24(3)4,25(5)6)39-22-29-30(41-32(36)26-16-10-7-11-17-26)31(42-33(37)27-18-12-8-13-19-27)35(40-29)43-34(38)28-20-14-9-15-21-28/h7-21,23-25,29-31,35H,22H2,1-6H3/t29-,30-,31-,35+/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate?

[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate has a molecular weight of 618.80 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11082658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).