[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate

C58H67NO17Si — CID 11040439

About [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate

[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (PubChem CID 11040439) has the molecular formula C58H67NO17Si and a molecular weight of 1078.25 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
• PubChem CID: 11040439
• Molecular Formula: C58H67NO17Si
• Molecular Weight: 1078.25 g/mol
• Exact Mass: 1077.42
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
• SMILES: C=CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C58H67NO17Si/c1-11-30-68-56-45(59-51(63)40-14-12-13-15-41(40)52(59)64)48(46(62)42(71-56)32-70-77(9,10)58(6,7)8)76-57-50(75-55(67)39-27-20-35(4)21-28-39)49(74-54(66)38-25-18-34(3)19-26-38)47(73-53(65)37-23-16-33(2)17-24-37)43(72-57)31-69-44(61)29-22-36(5)60/h11-21,23-28,42-43,45-50,56-57,62H,1,22,29-32H2,2-10H3/t42-,43-,45-,46-,47-,48-,49+,50-,56-,57+/m1/s1
• InChIKey: WUKYGKZORNMTFG-KTDAZHKGSA-N
• XLogP: 7.59
• TPSA: 226.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.25
LogP ≤ 5	7.59
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (CID 11040439) is [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate is C=CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?

The InChIKey is WUKYGKZORNMTFG-KTDAZHKGSA-N. The full InChI is InChI=1S/C58H67NO17Si/c1-11-30-68-56-45(59-51(63)40-14-12-13-15-41(40)52(59)64)48(46(62)42(71-56)32-70-77(9,10)58(6,7)8)76-57-50(75-55(67)39-27-20-35(4)21-28-39)49(74-54(66)38-25-18-34(3)19-26-38)47(73-53(65)37-23-16-33(2)17-24-37)43(72-57)31-69-44(61)29-22-36(5)60/h11-21,23-28,42-43,45-50,56-57,62H,1,22,29-32H2,2-10H3/t42-,43-,45-,46-,47-,48-,49+,50-,56-,57+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?

[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate has a molecular weight of 1078.25 g/mol, XLogP of 7.59, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 11040439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).