(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate

C41H53F5N2O12 — CID 123294812

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 123294812) has the molecular formula C41H53F5N2O12 and a molecular weight of 860.87 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate
• PubChem CID: 123294812
• Molecular Formula: C41H53F5N2O12
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.35
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate
• SMILES: CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2OC(CC(=O)NCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC3(CO3)C2O)OC1C
• InChI: InChI=1S/C41H53F5N2O12/c1-22(6-9-29-23(2)18-28(25(4)58-29)48-31(50)11-8-24(3)57-26(5)49)7-10-30-40(53)41(21-56-41)20-27(59-30)19-32(51)47-13-15-55-17-16-54-14-12-33(52)60-39-37(45)35(43)34(42)36(44)38(39)46/h6-8,10-11,23-25,27-30,40,53H,9,12-21H2,1-5H3,(H,47,51)(H,48,50)
• InChIKey: XJLNFYPGESSWSO-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 180.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate (CID 123294812) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate is CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2OC(CC(=O)NCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC3(CO3)C2O)OC1C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate?

The InChIKey is XJLNFYPGESSWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F5N2O12/c1-22(6-9-29-23(2)18-28(25(4)58-29)48-31(50)11-8-24(3)57-26(5)49)7-10-30-40(53)41(21-56-41)20-27(59-30)19-32(51)47-13-15-55-17-16-54-14-12-33(52)60-39-37(45)35(43)34(42)36(44)38(39)46/h6-8,10-11,23-25,27-30,40,53H,9,12-21H2,1-5H3,(H,47,51)(H,48,50).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 860.87 g/mol, XLogP of 4.20, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).