methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

C43H57N3O11Si — CID 102243499

About methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (PubChem CID 102243499) has the molecular formula C43H57N3O11Si and a molecular weight of 820.02 g/mol. Its IUPAC name is methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
• PubChem CID: 102243499
• Molecular Formula: C43H57N3O11Si
• Molecular Weight: 820.02 g/mol
• Exact Mass: 819.38
• IUPAC Name: methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C43H57N3O11Si/c1-42(2,3)58(7,8)57-33-31(27-49-24-28-18-12-9-13-19-28)52-40(32(45-46-44)34(33)50-25-29-20-14-10-15-21-29)53-36-35(51-26-30-22-16-11-17-23-30)38-41(56-43(4,5)55-38)54-37(36)39(47)48-6/h9-23,31-38,40-41H,24-27H2,1-8H3/t31-,32-,33-,34-,35+,36+,37+,38-,40-,41-/m1/s1
• InChIKey: KZPDUZJRHRNXCG-HWCLJMLJSA-N
• XLogP: 7.60
• TPSA: 158.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.02
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?

The IUPAC name of methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (CID 102243499) is methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.

What is the SMILES notation for methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?

The canonical SMILES for methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is COC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?

The InChIKey is KZPDUZJRHRNXCG-HWCLJMLJSA-N. The full InChI is InChI=1S/C43H57N3O11Si/c1-42(2,3)58(7,8)57-33-31(27-49-24-28-18-12-9-13-19-28)52-40(32(45-46-44)34(33)50-25-29-20-14-10-15-21-29)53-36-35(51-26-30-22-16-11-17-23-30)38-41(56-43(4,5)55-38)54-37(36)39(47)48-6/h9-23,31-38,40-41H,24-27H2,1-8H3/t31-,32-,33-,34-,35+,36+,37+,38-,40-,41-/m1/s1.

What are the key properties of methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?

methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate has a molecular weight of 820.02 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is sourced from PubChem (CID 102243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).