(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C41H44N6O9 — CID 54576381

About (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 54576381) has the molecular formula C41H44N6O9 and a molecular weight of 764.84 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 54576381
• Molecular Formula: C41H44N6O9
• Molecular Weight: 764.84 g/mol
• Exact Mass: 764.32
• IUPAC Name: (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](N=[N+]=[N-])[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C41H44N6O9/c1-48-41-38(51-24-29-18-10-4-11-19-29)37(50-23-28-16-8-3-9-17-28)36(31(54-41)25-49-22-27-14-6-2-7-15-27)56-40-34(45-47-43)33(44-46-42)35-32(53-40)26-52-39(55-35)30-20-12-5-13-21-30/h2-21,31-41H,22-26H2,1H3/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40-,41+/m1/s1
• InChIKey: ZGFMCRAYVQBMIJ-XLBOPBHWSA-N
• XLogP: 7.33
• TPSA: 180.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 54576381) is (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](N=[N+]=[N-])[C@@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is ZGFMCRAYVQBMIJ-XLBOPBHWSA-N. The full InChI is InChI=1S/C41H44N6O9/c1-48-41-38(51-24-29-18-10-4-11-19-29)37(50-23-28-16-8-3-9-17-28)36(31(54-41)25-49-22-27-14-6-2-7-15-27)56-40-34(45-47-43)33(44-46-42)35-32(53-40)26-52-39(55-35)30-20-12-5-13-21-30/h2-21,31-41H,22-26H2,1H3/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40-,41+/m1/s1.

What are the key properties of (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 764.84 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 54576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).