1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone

C31H51N3O7Si — CID 158262239

About 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone

1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone (PubChem CID 158262239) has the molecular formula C31H51N3O7Si and a molecular weight of 605.85 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone
• PubChem CID: 158262239
• Molecular Formula: C31H51N3O7Si
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.35
• IUPAC Name: 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone
• SMILES: CCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](O)[C@@H](OCc2ccccc2)C1C
• InChI: InChI=1S/C31H51N3O7Si/c1-11-23-26(19(4)24(33-34-32)30(38-23)41-42(9,10)31(7,8)18(2)3)39-29-20(5)27(25(36)28(40-29)21(6)35)37-17-22-15-13-12-14-16-22/h12-16,18-20,23-30,36H,11,17H2,1-10H3/t19-,20?,23?,24?,25+,26+,27+,28?,29-,30+/m1/s1
• InChIKey: GHZZLQAGTZIVLO-WDJRCCRBSA-N
• XLogP: 6.38
• TPSA: 132.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone?

The IUPAC name of 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone (CID 158262239) is 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone.

What is the SMILES notation for 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone?

The canonical SMILES for 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone is CCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](O)[C@@H](OCc2ccccc2)C1C.

What is the InChIKey of 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone?

The InChIKey is GHZZLQAGTZIVLO-WDJRCCRBSA-N. The full InChI is InChI=1S/C31H51N3O7Si/c1-11-23-26(19(4)24(33-34-32)30(38-23)41-42(9,10)31(7,8)18(2)3)39-29-20(5)27(25(36)28(40-29)21(6)35)37-17-22-15-13-12-14-16-22/h12-16,18-20,23-30,36H,11,17H2,1-10H3/t19-,20?,23?,24?,25+,26+,27+,28?,29-,30+/m1/s1.

What are the key properties of 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone?

1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone has a molecular weight of 605.85 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone is sourced from PubChem (CID 158262239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).