(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane

C35H43N3O7S — CID 134831161

About (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane

(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane (PubChem CID 134831161) has the molecular formula C35H43N3O7S and a molecular weight of 649.81 g/mol. Its IUPAC name is (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane.

Molecular Properties

• Compound Name: (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
• PubChem CID: 134831161
• Molecular Formula: C35H43N3O7S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.28
• IUPAC Name: (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
• SMILES: COC1C(OCc2ccccc2)[C@H](N=[N+]=[N-])C(C)O[C@H]1OC1C(OCc2ccccc2)[C@H](SC)OC(C)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C35H43N3O7S/c1-23-28(37-38-36)30(41-21-26-16-10-6-11-17-26)32(39-3)34(43-23)45-31-29(40-20-25-14-8-5-9-15-25)24(2)44-35(46-4)33(31)42-22-27-18-12-7-13-19-27/h5-19,23-24,28-35H,20-22H2,1-4H3/t23?,24?,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1
• InChIKey: LJQORVHVJXPSKU-DWILDNGESA-N
• XLogP: 6.67
• TPSA: 113.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane?

The IUPAC name of (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane (CID 134831161) is (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane.

What is the SMILES notation for (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane?

The canonical SMILES for (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane is COC1C(OCc2ccccc2)[C@H](N=[N+]=[N-])C(C)O[C@H]1OC1C(OCc2ccccc2)[C@H](SC)OC(C)[C@@H]1OCc1ccccc1.

What is the InChIKey of (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane?

The InChIKey is LJQORVHVJXPSKU-DWILDNGESA-N. The full InChI is InChI=1S/C35H43N3O7S/c1-23-28(37-38-36)30(41-21-26-16-10-6-11-17-26)32(39-3)34(43-23)45-31-29(40-20-25-14-8-5-9-15-25)24(2)44-35(46-4)33(31)42-22-27-18-12-7-13-19-27/h5-19,23-24,28-35H,20-22H2,1-4H3/t23?,24?,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1.

What are the key properties of (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane?

(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane has a molecular weight of 649.81 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane is sourced from PubChem (CID 134831161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).