[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C28H35N3O14 — CID 10897516

About [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10897516) has the molecular formula C28H35N3O14 and a molecular weight of 637.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10897516
• Molecular Formula: C28H35N3O14
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.21
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C28H35N3O14/c1-13(32)37-11-18-22(39-14(2)33)24(40-15(3)34)25(41-16(4)35)28(43-18)45-23-20(30-31-29)27(36-5)42-19-12-38-26(44-21(19)23)17-9-7-6-8-10-17/h6-10,18-28H,11-12H2,1-5H3/t18-,19-,20-,21+,22+,23-,24+,25-,26?,27+,28+/m1/s1
• InChIKey: LCETXOLWJXKNOV-ONYJJJNVSA-N
• XLogP: 1.62
• TPSA: 209.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10897516) is [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is LCETXOLWJXKNOV-ONYJJJNVSA-N. The full InChI is InChI=1S/C28H35N3O14/c1-13(32)37-11-18-22(39-14(2)33)24(40-15(3)34)25(41-16(4)35)28(43-18)45-23-20(30-31-29)27(36-5)42-19-12-38-26(44-21(19)23)17-9-7-6-8-10-17/h6-10,18-28H,11-12H2,1-5H3/t18-,19-,20-,21+,22+,23-,24+,25-,26?,27+,28+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 637.60 g/mol, XLogP of 1.62, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10897516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).