benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate

C48H53NO8 — CID 10985588

About benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate

benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate (PubChem CID 10985588) has the molecular formula C48H53NO8 and a molecular weight of 771.95 g/mol. Its IUPAC name is benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate
• PubChem CID: 10985588
• Molecular Formula: C48H53NO8
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.38
• IUPAC Name: benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate
• SMILES: O=C(OCc1ccccc1)N(CCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C48H53NO8/c50-48(55-35-40-26-14-6-15-27-40)49(32-37-20-8-3-9-21-37)30-18-1-2-19-31-51-47-45(53-34-39-24-12-5-13-25-39)44(52-33-38-22-10-4-11-23-38)43-42(56-47)36-54-46(57-43)41-28-16-7-17-29-41/h3-17,20-29,42-47H,1-2,18-19,30-36H2/t42-,43+,44+,45-,46?,47-/m1/s1
• InChIKey: IQBDUESAQCUUIL-QXIJDSLBSA-N
• XLogP: 9.41
• TPSA: 84.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate (CID 10985588) is benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate is O=C(OCc1ccccc1)N(CCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)Cc1ccccc1.

What is the InChIKey of benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate?

The InChIKey is IQBDUESAQCUUIL-QXIJDSLBSA-N. The full InChI is InChI=1S/C48H53NO8/c50-48(55-35-40-26-14-6-15-27-40)49(32-37-20-8-3-9-21-37)30-18-1-2-19-31-51-47-45(53-34-39-24-12-5-13-25-39)44(52-33-38-22-10-4-11-23-38)43-42(56-47)36-54-46(57-43)41-28-16-7-17-29-41/h3-17,20-29,42-47H,1-2,18-19,30-36H2/t42-,43+,44+,45-,46?,47-/m1/s1.

What are the key properties of benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate?

benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate has a molecular weight of 771.95 g/mol, XLogP of 9.41, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate is sourced from PubChem (CID 10985588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).