methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate

C39H43N3O12 — CID 101119847

About methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate (PubChem CID 101119847) has the molecular formula C39H43N3O12 and a molecular weight of 745.78 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate
• PubChem CID: 101119847
• Molecular Formula: C39H43N3O12
• Molecular Weight: 745.78 g/mol
• Exact Mass: 745.28
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate
• SMILES: C=CCO[C@@H]1O[C@@H](C(=O)OC)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C39H43N3O12/c1-4-20-46-39-35(50-24(2)43)32(48-22-26-16-10-6-11-17-26)33(34(54-39)36(44)45-3)53-38-29(41-42-40)31(47-21-25-14-8-5-9-15-25)30-28(51-38)23-49-37(52-30)27-18-12-7-13-19-27/h4-19,28-35,37-39H,1,20-23H2,2-3H3/t28-,29-,30-,31-,32+,33+,34-,35-,37?,38-,39-/m1/s1
• InChIKey: STHMWWHXJHTZSJ-ZDXMKKRXSA-N
• XLogP: 5.09
• TPSA: 175.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate (CID 101119847) is methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@@H]1O[C@@H](C(=O)OC)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC(C)=O.

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate?

The InChIKey is STHMWWHXJHTZSJ-ZDXMKKRXSA-N. The full InChI is InChI=1S/C39H43N3O12/c1-4-20-46-39-35(50-24(2)43)32(48-22-26-16-10-6-11-17-26)33(34(54-39)36(44)45-3)53-38-29(41-42-40)31(47-21-25-14-8-5-9-15-25)30-28(51-38)23-49-37(52-30)27-18-12-7-13-19-27/h4-19,28-35,37-39H,1,20-23H2,2-3H3/t28-,29-,30-,31-,32+,33+,34-,35-,37?,38-,39-/m1/s1.

What are the key properties of methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 745.78 g/mol, XLogP of 5.09, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 101119847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).