[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate

C36H51NO7 — CID 98045930

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

[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate (PubChem CID 98045930) has the molecular formula C36H51NO7 and a molecular weight of 609.80 g/mol. Its IUPAC name is [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
• PubChem CID: 98045930
• Molecular Formula: C36H51NO7
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.37
• IUPAC Name: [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C36H51NO7/c1-3-4-5-6-7-8-9-10-11-12-19-24-31(39)43-34-32(37-27(2)38)36(40-25-28-20-15-13-16-21-28)42-30-26-41-35(44-33(30)34)29-22-17-14-18-23-29/h13-18,20-23,30,32-36H,3-12,19,24-26H2,1-2H3,(H,37,38)/t30-,32-,33+,34+,35+,36+/m0/s1
• InChIKey: QVQWUUGOARJMAD-CXPQHEJVSA-N
• XLogP: 7.16
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate (CID 98045930) is [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate.

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

The canonical SMILES for [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]12.

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

The InChIKey is QVQWUUGOARJMAD-CXPQHEJVSA-N. The full InChI is InChI=1S/C36H51NO7/c1-3-4-5-6-7-8-9-10-11-12-19-24-31(39)43-34-32(37-27(2)38)36(40-25-28-20-15-13-16-21-28)42-30-26-41-35(44-33(30)34)29-22-17-14-18-23-29/h13-18,20-23,30,32-36H,3-12,19,24-26H2,1-2H3,(H,37,38)/t30-,32-,33+,34+,35+,36+/m0/s1.

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

[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate has a molecular weight of 609.80 g/mol, XLogP of 7.16, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate is sourced from PubChem (CID 98045930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).