N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C26H43F2NO9 — CID 143918631

About N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 143918631) has the molecular formula C26H43F2NO9 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• PubChem CID: 143918631
• Molecular Formula: C26H43F2NO9
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.29
• IUPAC Name: N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES: C=C1C[C@](OC)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCCCO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C26H43F2NO9/c1-14-12-25(34-6,38-16(3)15(14)2)20(32)22(33)29-23-19-21(35-13-36-23)26(27,28)24(4,5)18(37-19)11-17(31)9-7-8-10-30/h15-21,23,30-32H,1,7-13H2,2-6H3,(H,29,33)/t15-,16-,17?,18?,19+,20?,21+,23?,25-/m1/s1
• InChIKey: BTATYXCBIYTXGE-GYUSUXGHSA-N
• XLogP: 1.85
• TPSA: 135.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The IUPAC name of N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 143918631) is N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

What is the SMILES notation for N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The canonical SMILES for N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCCCO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.

What is the InChIKey of N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The InChIKey is BTATYXCBIYTXGE-GYUSUXGHSA-N. The full InChI is InChI=1S/C26H43F2NO9/c1-14-12-25(34-6,38-16(3)15(14)2)20(32)22(33)29-23-19-21(35-13-36-23)26(27,28)24(4,5)18(37-19)11-17(31)9-7-8-10-30/h15-21,23,30-32H,1,7-13H2,2-6H3,(H,29,33)/t15-,16-,17?,18?,19+,20?,21+,23?,25-/m1/s1.

What are the key properties of N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 551.62 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 143918631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).