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

C36H53NO6 — CID 22802646

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

N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (PubChem CID 22802646) has the molecular formula C36H53NO6 and a molecular weight of 595.82 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
• PubChem CID: 22802646
• Molecular Formula: C36H53NO6
• Molecular Weight: 595.82 g/mol
• Exact Mass: 595.39
• IUPAC Name: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
• InChI: InChI=1S/C36H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-31(38)37-32-33(39)34-30(27-41-35(43-34)29-23-18-15-19-24-29)42-36(32)40-26-28-21-16-14-17-22-28/h14-19,21-24,30,32-36,39H,2-13,20,25-27H2,1H3,(H,37,38)/t30-,32-,33-,34-,35?,36+/m1/s1
• InChIKey: QVRVXWOZFYIWDD-QERXKSHHSA-N
• XLogP: 7.37
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.82
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (CID 22802646) is N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.

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

The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O.

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

The InChIKey is QVRVXWOZFYIWDD-QERXKSHHSA-N. The full InChI is InChI=1S/C36H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-31(38)37-32-33(39)34-30(27-41-35(43-34)29-23-18-15-19-24-29)42-36(32)40-26-28-21-16-14-17-22-28/h14-19,21-24,30,32-36,39H,2-13,20,25-27H2,1H3,(H,37,38)/t30-,32-,33-,34-,35?,36+/m1/s1.

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

N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide has a molecular weight of 595.82 g/mol, XLogP of 7.37, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide is sourced from PubChem (CID 22802646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).