[(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate

C56H56O13Si — CID 102232515

About [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate

[(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate (PubChem CID 102232515) has the molecular formula C56H56O13Si and a molecular weight of 965.14 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate
• PubChem CID: 102232515
• Molecular Formula: C56H56O13Si
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.35
• IUPAC Name: [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate
• SMILES: COc1ccc(COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)c(O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C56H56O13Si/c1-55(2,3)70(5,6)69-46-32-40(60-4)31-30-38(46)33-63-56(39-24-14-9-15-25-39)67-50-49(66-52(58)37-22-12-8-13-23-37)48(65-51(57)36-20-10-7-11-21-36)47(64-53(50)68-56)35-62-54(59)61-34-45-43-28-18-16-26-41(43)42-27-17-19-29-44(42)45/h7-32,45,47-50,53H,33-35H2,1-6H3/t47-,48-,49+,50-,53-,56?/m1/s1
• InChIKey: PFJSVRBMYJPBMB-SYXFLPMJSA-N
• XLogP: 10.96
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate?

The IUPAC name of [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate (CID 102232515) is [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate.

What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate?

The canonical SMILES for [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate is COc1ccc(COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)c(O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate?

The InChIKey is PFJSVRBMYJPBMB-SYXFLPMJSA-N. The full InChI is InChI=1S/C56H56O13Si/c1-55(2,3)70(5,6)69-46-32-40(60-4)31-30-38(46)33-63-56(39-24-14-9-15-25-39)67-50-49(66-52(58)37-22-12-8-13-23-37)48(65-51(57)36-20-10-7-11-21-36)47(64-53(50)68-56)35-62-54(59)61-34-45-43-28-18-16-26-41(43)42-27-17-19-29-44(42)45/h7-32,45,47-50,53H,33-35H2,1-6H3/t47-,48-,49+,50-,53-,56?/m1/s1.

What are the key properties of [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate?

[(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate has a molecular weight of 965.14 g/mol, XLogP of 10.96, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate is sourced from PubChem (CID 102232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).