[6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C36H35NO9 — CID 122579188

About [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 122579188) has the molecular formula C36H35NO9 and a molecular weight of 625.67 g/mol. Its IUPAC name is [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 122579188
• Molecular Formula: C36H35NO9
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.23
• IUPAC Name: [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: O=C(OC1C(OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC2COC(c3ccccc3)OC2C1O)c1ccccc1
• InChI: InChI=1S/C36H35NO9/c38-30-31-29(23-41-34(46-31)28-19-11-4-12-20-28)44-35(32(30)45-33(39)27-17-9-3-10-18-27)43-24-37(21-25-13-5-1-6-14-25)36(40)42-22-26-15-7-2-8-16-26/h1-20,29-32,34-35,38H,21-24H2
• InChIKey: JACSRCMXFUFPHV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 122579188) is [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is O=C(OC1C(OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC2COC(c3ccccc3)OC2C1O)c1ccccc1.

What is the InChIKey of [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is JACSRCMXFUFPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO9/c38-30-31-29(23-41-34(46-31)28-19-11-4-12-20-28)44-35(32(30)45-33(39)27-17-9-3-10-18-27)43-24-37(21-25-13-5-1-6-14-25)36(40)42-22-26-15-7-2-8-16-26/h1-20,29-32,34-35,38H,21-24H2.

What are the key properties of [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 625.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 122579188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).