[3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate

C48H63N3O13Si — CID 134998357

About [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate

[3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate (PubChem CID 134998357) has the molecular formula C48H63N3O13Si and a molecular weight of 918.13 g/mol. Its IUPAC name is [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 134998357
• Molecular Formula: C48H63N3O13Si
• Molecular Weight: 918.13 g/mol
• Exact Mass: 917.41
• IUPAC Name: [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)OCC1OC(O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])C(OCc2ccccc2)C1OC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OC(C)=O
• InChI: InChI=1S/C48H63N3O13Si/c1-30(2)48(5,6)65(7,8)64-46-39(50-51-49)42(56-26-33-18-12-9-13-19-33)40(36(60-46)28-55-38(54)25-24-31(3)52)63-47-44(59-32(4)53)43(57-27-34-20-14-10-15-21-34)41-37(61-47)29-58-45(62-41)35-22-16-11-17-23-35/h9-23,30,36-37,39-47H,24-29H2,1-8H3
• InChIKey: OIQYWADFZZUCKY-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 192.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.13
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate (CID 134998357) is [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OCC1OC(O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])C(OCc2ccccc2)C1OC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OC(C)=O.

What is the InChIKey of [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is OIQYWADFZZUCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N3O13Si/c1-30(2)48(5,6)65(7,8)64-46-39(50-51-49)42(56-26-33-18-12-9-13-19-33)40(36(60-46)28-55-38(54)25-24-31(3)52)63-47-44(59-32(4)53)43(57-27-34-20-14-10-15-21-34)41-37(61-47)29-58-45(62-41)35-22-16-11-17-23-35/h9-23,30,36-37,39-47H,24-29H2,1-8H3.

What are the key properties of [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate?

[3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 918.13 g/mol, XLogP of 8.29, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 134998357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).