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

C60H69NO18Si — CID 11829205

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (PubChem CID 11829205) has the molecular formula C60H69NO18Si and a molecular weight of 1120.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
• PubChem CID: 11829205
• Molecular Formula: C60H69NO18Si
• Molecular Weight: 1120.29 g/mol
• Exact Mass: 1119.43
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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](OC(C)=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/C60H69NO18Si/c1-12-31-70-58-47(61-53(65)42-15-13-14-16-43(42)54(61)66)50(48(73-38(6)63)45(74-58)33-72-80(10,11)60(7,8)9)79-59-52(78-57(69)41-28-21-36(4)22-29-41)51(77-56(68)40-26-19-35(3)20-27-40)49(76-55(67)39-24-17-34(2)18-25-39)44(75-59)32-71-46(64)30-23-37(5)62/h12-22,24-29,44-45,47-52,58-59H,1,23,30-33H2,2-11H3/t44-,45-,47-,48+,49-,50-,51+,52-,58-,59+/m1/s1
• InChIKey: GMPRHTUBHISMDG-WNOBFHNYSA-N
• XLogP: 8.16
• TPSA: 232.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.29
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (CID 11829205) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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](OC(C)=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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?

The InChIKey is GMPRHTUBHISMDG-WNOBFHNYSA-N. The full InChI is InChI=1S/C60H69NO18Si/c1-12-31-70-58-47(61-53(65)42-15-13-14-16-43(42)54(61)66)50(48(73-38(6)63)45(74-58)33-72-80(10,11)60(7,8)9)79-59-52(78-57(69)41-28-21-36(4)22-29-41)51(77-56(68)40-26-19-35(3)20-27-40)49(76-55(67)39-24-17-34(2)18-25-39)44(75-59)32-71-46(64)30-23-37(5)62/h12-22,24-29,44-45,47-52,58-59H,1,23,30-33H2,2-11H3/t44-,45-,47-,48+,49-,50-,51+,52-,58-,59+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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 1120.29 g/mol, XLogP of 8.16, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-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 11829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).