(E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid

C34H40O8S6 — CID 23389966

About (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23389966) has the molecular formula C34H40O8S6 and a molecular weight of 769.09 g/mol. Its IUPAC name is (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 23389966
• Molecular Formula: C34H40O8S6
• Molecular Weight: 769.09 g/mol
• Exact Mass: 768.10
• IUPAC Name: (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CC1(CSCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)CSC(C)(CSCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)CS1
• InChI: InChI=1S/C34H40O8S6/c1-33(21-43-17-25(41-31(39)15-13-29(35)36)19-45-27-9-5-3-6-10-27)23-48-34(2,24-47-33)22-44-18-26(42-32(40)16-14-30(37)38)20-46-28-11-7-4-8-12-28/h3-16,25-26H,17-24H2,1-2H3,(H,35,36)(H,37,38)/b15-13+,16-14+
• InChIKey: XGMPICMVKSFPHU-WXUKJITCSA-N
• XLogP: 7.14
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.09
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 23389966) is (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is CC1(CSCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)CSC(C)(CSCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)CS1.

What is the InChIKey of (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is XGMPICMVKSFPHU-WXUKJITCSA-N. The full InChI is InChI=1S/C34H40O8S6/c1-33(21-43-17-25(41-31(39)15-13-29(35)36)19-45-27-9-5-3-6-10-27)23-48-34(2,24-47-33)22-44-18-26(42-32(40)16-14-30(37)38)20-46-28-11-7-4-8-12-28/h3-16,25-26H,17-24H2,1-2H3,(H,35,36)(H,37,38)/b15-13+,16-14+.

What are the key properties of (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

(E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 769.09 g/mol, XLogP of 7.14, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23389966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).