[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate

C53H48O11Si — CID 15946116

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate (PubChem CID 15946116) has the molecular formula C53H48O11Si and a molecular weight of 889.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate
• PubChem CID: 15946116
• Molecular Formula: C53H48O11Si
• Molecular Weight: 889.04 g/mol
• Exact Mass: 888.30
• IUPAC Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate
• SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12
• InChI: InChI=1S/C53H48O11Si/c1-35-32-45(54)60-43-33-39(30-31-42(35)43)59-52-48(64-51(57)38-24-14-7-15-25-38)47(63-50(56)37-22-12-6-13-23-37)46(62-49(55)36-20-10-5-11-21-36)44(61-52)34-58-65(53(2,3)4,40-26-16-8-17-27-40)41-28-18-9-19-29-41/h5-33,44,46-48,52H,34H2,1-4H3/t44-,46+,47+,48-,52-/m1/s1
• InChIKey: VLGQRMASAAPPOT-OYDRPWODSA-N
• XLogP: 8.46
• TPSA: 136.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.04
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate (CID 15946116) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate is Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate?

The InChIKey is VLGQRMASAAPPOT-OYDRPWODSA-N. The full InChI is InChI=1S/C53H48O11Si/c1-35-32-45(54)60-43-33-39(30-31-42(35)43)59-52-48(64-51(57)38-24-14-7-15-25-38)47(63-50(56)37-22-12-6-13-23-37)46(62-49(55)36-20-10-5-11-21-36)44(61-52)34-58-65(53(2,3)4,40-26-16-8-17-27-40)41-28-18-9-19-29-41/h5-33,44,46-48,52H,34H2,1-4H3/t44-,46+,47+,48-,52-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate?

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate has a molecular weight of 889.04 g/mol, XLogP of 8.46, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 15946116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).