methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

C23H29N3O12 — CID 91229904

About methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (PubChem CID 91229904) has the molecular formula C23H29N3O12 and a molecular weight of 539.49 g/mol. Its IUPAC name is methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
• PubChem CID: 91229904
• Molecular Formula: C23H29N3O12
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.18
• IUPAC Name: methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
• SMILES: COC(=O)C1(C)OC2C(O)[C@H](O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O)C3O)[C@H](CN=[N+]=[N-])O[C@@H]2O1
• InChI: InChI=1S/C23H29N3O12/c1-23(22(30)31-2)37-18-15(29)16(11(8-25-26-24)33-21(18)38-23)36-20-14(28)13(27)17-12(34-20)9-32-19(35-17)10-6-4-3-5-7-10/h3-7,11-21,27-29H,8-9H2,1-2H3/t11-,12?,13+,14?,15?,16+,17-,18?,19?,20-,21+,23?/m0/s1
• InChIKey: BZEOCGDSDYSIQU-GWIZVQLMSA-N
• XLogP: -0.37
• TPSA: 200.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The IUPAC name of methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (CID 91229904) is methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

What is the SMILES notation for methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The canonical SMILES for methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is COC(=O)C1(C)OC2C(O)[C@H](O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O)C3O)[C@H](CN=[N+]=[N-])O[C@@H]2O1.

What is the InChIKey of methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The InChIKey is BZEOCGDSDYSIQU-GWIZVQLMSA-N. The full InChI is InChI=1S/C23H29N3O12/c1-23(22(30)31-2)37-18-15(29)16(11(8-25-26-24)33-21(18)38-23)36-20-14(28)13(27)17-12(34-20)9-32-19(35-17)10-6-4-3-5-7-10/h3-7,11-21,27-29H,8-9H2,1-2H3/t11-,12?,13+,14?,15?,16+,17-,18?,19?,20-,21+,23?/m0/s1.

What are the key properties of methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate has a molecular weight of 539.49 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5S,6S)-6-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(azidomethyl)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is sourced from PubChem (CID 91229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).