4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

C34H34O15S4 — CID 74046790

About 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 74046790) has the molecular formula C34H34O15S4 and a molecular weight of 810.90 g/mol. Its IUPAC name is 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 74046790
• Molecular Formula: C34H34O15S4
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.08
• IUPAC Name: 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: O=C(O)C=CC(=O)OC(COC(=O)C1SCCS1)COc1ccc(Oc2ccc(OCC(COC(=O)C3SCCS3)OC(=O)C=CC(=O)O)cc2)cc1
• InChI: InChI=1S/C34H34O15S4/c35-27(36)9-11-29(39)48-25(19-45-31(41)33-50-13-14-51-33)17-43-21-1-5-23(6-2-21)47-24-7-3-22(4-8-24)44-18-26(49-30(40)12-10-28(37)38)20-46-32(42)34-52-15-16-53-34/h1-12,25-26,33-34H,13-20H2,(H,35,36)(H,37,38)
• InChIKey: FPLNIEGQRDZKKW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.90
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 74046790) is 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OC(COC(=O)C1SCCS1)COc1ccc(Oc2ccc(OCC(COC(=O)C3SCCS3)OC(=O)C=CC(=O)O)cc2)cc1.

What is the InChIKey of 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is FPLNIEGQRDZKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O15S4/c35-27(36)9-11-29(39)48-25(19-45-31(41)33-50-13-14-51-33)17-43-21-1-5-23(6-2-21)47-24-7-3-22(4-8-24)44-18-26(49-30(40)12-10-28(37)38)20-46-32(42)34-52-15-16-53-34/h1-12,25-26,33-34H,13-20H2,(H,35,36)(H,37,38).

What are the key properties of 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 810.90 g/mol, XLogP of 4.04, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 74046790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).