[(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

C51H60O15Si — CID 10931040

About [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

[(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (PubChem CID 10931040) has the molecular formula C51H60O15Si and a molecular weight of 941.11 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• PubChem CID: 10931040
• Molecular Formula: C51H60O15Si
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.37
• IUPAC Name: [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• SMILES: CC(C)C(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C51H60O15Si/c1-31(2)50(3,4)67(7,8)66-49-41(61-46(55)34-25-17-11-18-26-34)38(52)39(36(60-49)29-57-44(53)32-21-13-9-14-22-32)63-48-43(62-47(56)35-27-19-12-20-28-35)42-40(64-51(5,6)65-42)37(59-48)30-58-45(54)33-23-15-10-16-24-33/h9-28,31,36-43,48-49,52H,29-30H2,1-8H3/t36-,37-,38+,39-,40+,41-,42+,43-,48+,49+/m1/s1
• InChIKey: QYQQLRSWCFGGQK-UBRTXIJTSA-N
• XLogP: 7.53
• TPSA: 180.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.11
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The IUPAC name of [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (CID 10931040) is [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.

What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The canonical SMILES for [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is CC(C)C(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The InChIKey is QYQQLRSWCFGGQK-UBRTXIJTSA-N. The full InChI is InChI=1S/C51H60O15Si/c1-31(2)50(3,4)67(7,8)66-49-41(61-46(55)34-25-17-11-18-26-34)38(52)39(36(60-49)29-57-44(53)32-21-13-9-14-22-32)63-48-43(62-47(56)35-27-19-12-20-28-35)42-40(64-51(5,6)65-42)37(59-48)30-58-45(54)33-23-15-10-16-24-33/h9-28,31,36-43,48-49,52H,29-30H2,1-8H3/t36-,37-,38+,39-,40+,41-,42+,43-,48+,49+/m1/s1.

What are the key properties of [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

[(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate has a molecular weight of 941.11 g/mol, XLogP of 7.53, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is sourced from PubChem (CID 10931040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).