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

C35H40O10S6 — CID 59914322

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

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 59914322) has the molecular formula C35H40O10S6 and a molecular weight of 813.10 g/mol. Its IUPAC name is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 59914322
• Molecular Formula: C35H40O10S6
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.09
• IUPAC Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C\C(=O)OC(COc1ccc(Cc2ccc(OCC(CSCC3SCCS3)OC(=O)/C=C\C(=O)O)cc2)cc1)CSCC1SCCS1
• InChI: InChI=1S/C35H40O10S6/c36-30(37)9-11-32(40)44-28(20-46-22-34-48-13-14-49-34)18-42-26-5-1-24(2-6-26)17-25-3-7-27(8-4-25)43-19-29(45-33(41)12-10-31(38)39)21-47-23-35-50-15-16-51-35/h1-12,28-29,34-35H,13-23H2,(H,36,37)(H,38,39)/b11-9-,12-10-
• InChIKey: OVVFBBQGVYBXCS-HWAYABPNSA-N
• XLogP: 6.22
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 59914322) is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid.

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

The canonical SMILES for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)OC(COc1ccc(Cc2ccc(OCC(CSCC3SCCS3)OC(=O)/C=C\C(=O)O)cc2)cc1)CSCC1SCCS1.

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

The InChIKey is OVVFBBQGVYBXCS-HWAYABPNSA-N. The full InChI is InChI=1S/C35H40O10S6/c36-30(37)9-11-32(40)44-28(20-46-22-34-48-13-14-49-34)18-42-26-5-1-24(2-6-26)17-25-3-7-27(8-4-25)43-19-29(45-33(41)12-10-31(38)39)21-47-23-35-50-15-16-51-35/h1-12,28-29,34-35H,13-23H2,(H,36,37)(H,38,39)/b11-9-,12-10-.

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

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 813.10 g/mol, XLogP of 6.22, 22 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-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 59914322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).