(2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

C29H41F2NO10 — CID 143918674

About (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

(2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid (PubChem CID 143918674) has the molecular formula C29H41F2NO10 and a molecular weight of 601.64 g/mol. Its IUPAC name is (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid
• PubChem CID: 143918674
• Molecular Formula: C29H41F2NO10
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.27
• IUPAC Name: (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid
• SMILES: C=C1C[C@](O)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C29H41F2NO10/c1-16-14-28(38,42-18(3)17(16)2)23(36)25(37)32-26-22-24(39-15-40-26)29(30,31)27(4,5)20(41-22)13-19(33)11-9-7-6-8-10-12-21(34)35/h6,8,10,12,17-18,20,22-24,26,36,38H,1,7,9,11,13-15H2,2-5H3,(H,32,37)(H,34,35)/b8-6+,12-10+/t17-,18-,20?,22+,23?,24+,26?,28-/m1/s1
• InChIKey: MPSUCCMALJCZNB-LXVWVPJASA-N
• XLogP: 2.61
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	2.61
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid?

The IUPAC name of (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid (CID 143918674) is (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid is C=C1C[C@](O)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid?

The InChIKey is MPSUCCMALJCZNB-LXVWVPJASA-N. The full InChI is InChI=1S/C29H41F2NO10/c1-16-14-28(38,42-18(3)17(16)2)23(36)25(37)32-26-22-24(39-15-40-26)29(30,31)27(4,5)20(41-22)13-19(33)11-9-7-6-8-10-12-21(34)35/h6,8,10,12,17-18,20,22-24,26,36,38H,1,7,9,11,13-15H2,2-5H3,(H,32,37)(H,34,35)/b8-6+,12-10+/t17-,18-,20?,22+,23?,24+,26?,28-/m1/s1.

What are the key properties of (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid?

(2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid has a molecular weight of 601.64 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-10-[(4aS,8aS)-8,8-difluoro-4-[[2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid is sourced from PubChem (CID 143918674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).