[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

C33H39N3O13 — CID 101248111

About [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (PubChem CID 101248111) has the molecular formula C33H39N3O13 and a molecular weight of 685.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
• PubChem CID: 101248111
• Molecular Formula: C33H39N3O13
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.25
• IUPAC Name: [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H39N3O13/c1-18(37)44-27-24(48-33(40-4)30(46-20(3)39)29(27)45-19(2)38)17-43-32-25(35-36-34)28(41-15-21-11-7-5-8-12-21)26-23(47-32)16-42-31(49-26)22-13-9-6-10-14-22/h5-14,23-33H,15-17H2,1-4H3/t23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+/m1/s1
• InChIKey: CMYZCKNRDJSXSG-VZKCFNFBSA-N
• XLogP: 3.27
• TPSA: 192.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (CID 101248111) is [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?

The InChIKey is CMYZCKNRDJSXSG-VZKCFNFBSA-N. The full InChI is InChI=1S/C33H39N3O13/c1-18(37)44-27-24(48-33(40-4)30(46-20(3)39)29(27)45-19(2)38)17-43-32-25(35-36-34)28(41-15-21-11-7-5-8-12-21)26-23(47-32)16-42-31(49-26)22-13-9-6-10-14-22/h5-14,23-33H,15-17H2,1-4H3/t23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?

[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate has a molecular weight of 685.68 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 101248111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).