2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

C118H124N4O24S8 — CID 129043554

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (PubChem CID 129043554) has the molecular formula C118H124N4O24S8 and a molecular weight of 2238.83 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 129043554
• Molecular Formula: C118H124N4O24S8
• Molecular Weight: 2238.83 g/mol
• Exact Mass: 2236.64
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCC(=O)OCC(COC(=O)CCC45C=CC(C4)C(SCC4=CC(C)C(C(=O)OCCOC(=O)C(=C)C)C=C4)(c4ccccn4)S5)(COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C118H124N4O24S8/c1-77(2)102(127)135-56-60-139-106(131)86-29-22-82(23-30-86)69-147-115(94-18-10-14-52-119-94)89-36-44-111(65-89,151-115)48-40-98(123)143-73-110(74-144-99(124)41-49-112-45-37-90(66-112)116(152-112,95-19-11-15-53-120-95)148-70-83-24-31-87(32-25-83)107(132)140-61-57-136-103(128)78(3)4,75-145-100(125)42-50-113-46-38-91(67-113)117(153-113,96-20-12-16-54-121-96)149-71-84-26-33-88(34-27-84)108(133)141-62-58-137-104(129)79(5)6)76-146-101(126)43-51-114-47-39-92(68-114)118(154-114,97-21-13-17-55-122-97)150-72-85-28-35-93(81(9)64-85)109(134)142-63-59-138-105(130)80(7)8/h10-39,44-47,52-55,64,81,89-93H,1,3,5,7,40-43,48-51,56-63,65-76H2,2,4,6,8-9H3
• InChIKey: VDGHEGRHGJTYOT-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 367.16 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.83
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (CID 129043554) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCC(=O)OCC(COC(=O)CCC45C=CC(C4)C(SCC4=CC(C)C(C(=O)OCCOC(=O)C(=C)C)C=C4)(c4ccccn4)S5)(COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1.

What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The InChIKey is VDGHEGRHGJTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H124N4O24S8/c1-77(2)102(127)135-56-60-139-106(131)86-29-22-82(23-30-86)69-147-115(94-18-10-14-52-119-94)89-36-44-111(65-89,151-115)48-40-98(123)143-73-110(74-144-99(124)41-49-112-45-37-90(66-112)116(152-112,95-19-11-15-53-120-95)148-70-83-24-31-87(32-25-83)107(132)140-61-57-136-103(128)78(3)4,75-145-100(125)42-50-113-46-38-91(67-113)117(153-113,96-20-12-16-54-121-96)149-71-84-26-33-88(34-27-84)108(133)141-62-58-137-104(129)79(5)6)76-146-101(126)43-51-114-47-39-92(68-114)118(154-114,97-21-13-17-55-122-97)150-72-85-28-35-93(81(9)64-85)109(134)142-63-59-138-105(130)80(7)8/h10-39,44-47,52-55,64,81,89-93H,1,3,5,7,40-43,48-51,56-63,65-76H2,2,4,6,8-9H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate has a molecular weight of 2238.83 g/mol, XLogP of 21.28, 56 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-[3-[3-[[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-1,5-dien-1-yl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 129043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).