(2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid

C31H47F2NO10 — CID 143918735

About (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid

(2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid (PubChem CID 143918735) has the molecular formula C31H47F2NO10 and a molecular weight of 631.71 g/mol. Its IUPAC name is (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid
• PubChem CID: 143918735
• Molecular Formula: C31H47F2NO10
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.32
• IUPAC Name: (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid
• SMILES: C=C1C[C@](O)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C31H47F2NO10/c1-18-16-30(40,44-20(3)19(18)2)25(38)27(39)34-28-24-26(41-17-42-28)31(32,33)29(4,5)22(43-24)15-21(35)13-11-9-7-6-8-10-12-14-23(36)37/h8,10,12,14,19-22,24-26,28,35,38,40H,1,6-7,9,11,13,15-17H2,2-5H3,(H,34,39)(H,36,37)/b10-8+,14-12+/t19-,20-,21?,22?,24+,25?,26+,28?,30-/m1/s1
• InChIKey: KEHRNPPKYCDZLC-RKBDVGDJSA-N
• XLogP: 3.18
• TPSA: 164.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
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)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid?

The IUPAC name of (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid (CID 143918735) is (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid is C=C1C[C@](O)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCCCC/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)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid?

The InChIKey is KEHRNPPKYCDZLC-RKBDVGDJSA-N. The full InChI is InChI=1S/C31H47F2NO10/c1-18-16-30(40,44-20(3)19(18)2)25(38)27(39)34-28-24-26(41-17-42-28)31(32,33)29(4,5)22(43-24)15-21(35)13-11-9-7-6-8-10-12-14-23(36)37/h8,10,12,14,19-22,24-26,28,35,38,40H,1,6-7,9,11,13,15-17H2,2-5H3,(H,34,39)(H,36,37)/b10-8+,14-12+/t19-,20-,21?,22?,24+,25?,26+,28?,30-/m1/s1.

What are the key properties of (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid?

(2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid has a molecular weight of 631.71 g/mol, XLogP of 3.18, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-12-[(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]-11-hydroxydodeca-2,4-dienoic acid is sourced from PubChem (CID 143918735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).