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

C32H39N3O11 — CID 58654849

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

methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (PubChem CID 58654849) has the molecular formula C32H39N3O11 and a molecular weight of 641.67 g/mol. Its IUPAC name is methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
• PubChem CID: 58654849
• Molecular Formula: C32H39N3O11
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.26
• IUPAC Name: methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
• SMILES: COC(=O)CO[C@@H]1C(N=[N+]=[N-])C(O[C@H]2C(COCc3ccccc3)OCC(C)[C@H]2OC(C)=O)OC2COC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C32H39N3O11/c1-19-14-40-23(16-39-15-21-10-6-4-7-11-21)28(27(19)43-20(2)36)46-32-26(34-35-33)30(41-18-25(37)38-3)29-24(44-32)17-42-31(45-29)22-12-8-5-9-13-22/h4-13,19,23-24,26-32H,14-18H2,1-3H3/t19?,23?,24?,26?,27-,28+,29+,30-,31?,32?/m1/s1
• InChIKey: RPBWUHGTBLCVDW-TXIPDLCBSA-N
• XLogP: 3.63
• TPSA: 165.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (CID 58654849) is methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.

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

The canonical SMILES for methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is COC(=O)CO[C@@H]1C(N=[N+]=[N-])C(O[C@H]2C(COCc3ccccc3)OCC(C)[C@H]2OC(C)=O)OC2COC(c3ccccc3)O[C@@H]21.

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

The InChIKey is RPBWUHGTBLCVDW-TXIPDLCBSA-N. The full InChI is InChI=1S/C32H39N3O11/c1-19-14-40-23(16-39-15-21-10-6-4-7-11-21)28(27(19)43-20(2)36)46-32-26(34-35-33)30(41-18-25(37)38-3)29-24(44-32)17-42-31(45-29)22-12-8-5-9-13-22/h4-13,19,23-24,26-32H,14-18H2,1-3H3/t19?,23?,24?,26?,27-,28+,29+,30-,31?,32?/m1/s1.

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

methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate has a molecular weight of 641.67 g/mol, XLogP of 3.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is sourced from PubChem (CID 58654849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).