(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid

C39H48O10S6 — CID 59914320

About (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid (PubChem CID 59914320) has the molecular formula C39H48O10S6 and a molecular weight of 869.20 g/mol. Its IUPAC name is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid
• PubChem CID: 59914320
• Molecular Formula: C39H48O10S6
• Molecular Weight: 869.20 g/mol
• Exact Mass: 868.16
• IUPAC Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid
• SMILES: C/C(=C/C(=O)OC(COc1ccc(Cc2ccc(OCC(CSCCC3SCCS3)OC(=O)/C=C(/C)C(=O)O)cc2)cc1)CSCCC1SCCS1)C(=O)O
• InChI: InChI=1S/C39H48O10S6/c1-26(38(42)43)19-34(40)48-32(24-50-13-11-36-52-15-16-53-36)22-46-30-7-3-28(4-8-30)21-29-5-9-31(10-6-29)47-23-33(49-35(41)20-27(2)39(44)45)25-51-14-12-37-54-17-18-55-37/h3-10,19-20,32-33,36-37H,11-18,21-25H2,1-2H3,(H,42,43)(H,44,45)/b26-19-,27-20-
• InChIKey: ANEQNJUBGGJSCE-ULLHUXCLSA-N
• XLogP: 7.78
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.20
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid (CID 59914320) is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)OC(COc1ccc(Cc2ccc(OCC(CSCCC3SCCS3)OC(=O)/C=C(/C)C(=O)O)cc2)cc1)CSCCC1SCCS1)C(=O)O.

What is the InChIKey of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid?

The InChIKey is ANEQNJUBGGJSCE-ULLHUXCLSA-N. The full InChI is InChI=1S/C39H48O10S6/c1-26(38(42)43)19-34(40)48-32(24-50-13-11-36-52-15-16-53-36)22-46-30-7-3-28(4-8-30)21-29-5-9-31(10-6-29)47-23-33(49-35(41)20-27(2)39(44)45)25-51-14-12-37-54-17-18-55-37/h3-10,19-20,32-33,36-37H,11-18,21-25H2,1-2H3,(H,42,43)(H,44,45)/b26-19-,27-20-.

What are the key properties of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid?

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 869.20 g/mol, XLogP of 7.78, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 59914320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).