(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol

C34H39N3O5Si — CID 70996996

About (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol

(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol (PubChem CID 70996996) has the molecular formula C34H39N3O5Si and a molecular weight of 597.79 g/mol. Its IUPAC name is (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol
• PubChem CID: 70996996
• Molecular Formula: C34H39N3O5Si
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.27
• IUPAC Name: (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol
• SMILES: CO[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OCc2ccc3ccccc3c2)C(N=[N+]=[N-])[C@H]1O
• InChI: InChI=1S/C34H39N3O5Si/c1-34(2,3)43(27-15-7-5-8-16-27,28-17-9-6-10-18-28)41-23-29-32(39-4)31(38)30(36-37-35)33(42-29)40-22-24-19-20-25-13-11-12-14-26(25)21-24/h5-21,29-33,38H,22-23H2,1-4H3/t29?,30?,31-,32-,33?/m1/s1
• InChIKey: YZBBOHOMAWUMMH-FWYOVPOISA-N
• XLogP: 5.71
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol?

The IUPAC name of (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol (CID 70996996) is (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol.

What is the SMILES notation for (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol?

The canonical SMILES for (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol is CO[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OCc2ccc3ccccc3c2)C(N=[N+]=[N-])[C@H]1O.

What is the InChIKey of (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol?

The InChIKey is YZBBOHOMAWUMMH-FWYOVPOISA-N. The full InChI is InChI=1S/C34H39N3O5Si/c1-34(2,3)43(27-15-7-5-8-16-27,28-17-9-6-10-18-28)41-23-29-32(39-4)31(38)30(36-37-35)33(42-29)40-22-24-19-20-25-13-11-12-14-26(25)21-24/h5-21,29-33,38H,22-23H2,1-4H3/t29?,30?,31-,32-,33?/m1/s1.

What are the key properties of (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol?

(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol has a molecular weight of 597.79 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol is sourced from PubChem (CID 70996996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).