benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate

C33H39NO8 — CID 10627015

About benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate

benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate (PubChem CID 10627015) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate
• PubChem CID: 10627015
• Molecular Formula: C33H39NO8
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate
• SMILES: O=C(NCCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H39NO8/c35-28-29-27(23-39-31(42-29)26-17-9-3-10-18-26)41-32(30(28)38-21-24-13-5-1-6-14-24)37-20-12-4-11-19-34-33(36)40-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-32,35H,4,11-12,19-23H2,(H,34,36)/t27-,28+,29-,30-,31-,32-/m1/s1
• InChIKey: HABJOWQUAQGGQC-YJROXGMRSA-N
• XLogP: 4.89
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate?

The IUPAC name of benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate (CID 10627015) is benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate.

What is the SMILES notation for benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate?

The canonical SMILES for benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate is O=C(NCCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate?

The InChIKey is HABJOWQUAQGGQC-YJROXGMRSA-N. The full InChI is InChI=1S/C33H39NO8/c35-28-29-27(23-39-31(42-29)26-17-9-3-10-18-26)41-32(30(28)38-21-24-13-5-1-6-14-24)37-20-12-4-11-19-34-33(36)40-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-32,35H,4,11-12,19-23H2,(H,34,36)/t27-,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate?

benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate has a molecular weight of 577.67 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate is sourced from PubChem (CID 10627015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).