(2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate

C35H42F5NO8 — CID 144618183

About (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate (PubChem CID 144618183) has the molecular formula C35H42F5NO8 and a molecular weight of 699.71 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
• PubChem CID: 144618183
• Molecular Formula: C35H42F5NO8
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.28
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(C[C@@H](CC(=O)Oc4c(F)c(F)c(F)c(F)c4F)O2)OC3C)O[C@@H]1C
• InChI: InChI=1S/C35H42F5NO8/c1-17(8-11-26-18(2)13-25(20(4)46-26)41-27(43)12-9-19(3)45-22(6)42)7-10-23-15-35(21(5)49-35)16-24(47-23)14-28(44)48-34-32(39)30(37)29(36)31(38)33(34)40/h7-10,12,18-21,23-26H,11,13-16H2,1-6H3,(H,41,43)/b10-7+,12-9-,17-8+/t18-,19-,20+,21?,23+,24+,25+,26-,35+/m0/s1
• InChIKey: PZUWLMLJENAQEB-JLXQNUGGSA-N
• XLogP: 6.08
• TPSA: 112.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate (CID 144618183) is (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(C[C@@H](CC(=O)Oc4c(F)c(F)c(F)c(F)c4F)O2)OC3C)O[C@@H]1C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?

The InChIKey is PZUWLMLJENAQEB-JLXQNUGGSA-N. The full InChI is InChI=1S/C35H42F5NO8/c1-17(8-11-26-18(2)13-25(20(4)46-26)41-27(43)12-9-19(3)45-22(6)42)7-10-23-15-35(21(5)49-35)16-24(47-23)14-28(44)48-34-32(39)30(37)29(36)31(38)33(34)40/h7-10,12,18-21,23-26H,11,13-16H2,1-6H3,(H,41,43)/b10-7+,12-9-,17-8+/t18-,19-,20+,21?,23+,24+,25+,26-,35+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?

(2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 699.71 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 144618183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).