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

C32H51NO6 — CID 18595876

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

N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (PubChem CID 18595876) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
• PubChem CID: 18595876
• Molecular Formula: C32H51NO6
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.37
• IUPAC Name: N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
• SMILES: C=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H51NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-27(34)33-28-29(35)30-26(38-32(28)36-23-4-2)24-37-31(39-30)25-20-17-16-18-21-25/h4,16-18,20-21,26,28-32,35H,2-3,5-15,19,22-24H2,1H3,(H,33,34)/t26-,28-,29-,30-,31?,32-/m1/s1
• InChIKey: IWRDYWODARGOMA-ZOEKATCVSA-N
• XLogP: 6.36
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (CID 18595876) is N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.

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

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

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

The InChIKey is IWRDYWODARGOMA-ZOEKATCVSA-N. The full InChI is InChI=1S/C32H51NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-27(34)33-28-29(35)30-26(38-32(28)36-23-4-2)24-37-31(39-30)25-20-17-16-18-21-25/h4,16-18,20-21,26,28-32,35H,2-3,5-15,19,22-24H2,1H3,(H,33,34)/t26-,28-,29-,30-,31?,32-/m1/s1.

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

N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide has a molecular weight of 545.76 g/mol, XLogP of 6.36, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide is sourced from PubChem (CID 18595876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).