4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C36H44O10S2 — CID 146370193

About 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 146370193) has the molecular formula C36H44O10S2 and a molecular weight of 700.87 g/mol. Its IUPAC name is 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 146370193
• Molecular Formula: C36H44O10S2
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.24
• IUPAC Name: 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(C)c(S)c3S)CC2)cc1
• InChI: InChI=1S/C36H44O10S2/c1-6-29(37)43-20-36(4,5)21-44-31(39)16-15-30(38)42-18-17-24-7-13-27(14-8-24)45-34(40)25-9-11-26(12-10-25)35(41)46-28-19-22(2)23(3)32(47)33(28)48/h6-8,13-14,19,25-26,47-48H,1,9-12,15-18,20-21H2,2-5H3
• InChIKey: SNDMKJKRIGHTPT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 146370193) is 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(C)c(S)c3S)CC2)cc1.

What is the InChIKey of 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is SNDMKJKRIGHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O10S2/c1-6-29(37)43-20-36(4,5)21-44-31(39)16-15-30(38)42-18-17-24-7-13-27(14-8-24)45-34(40)25-9-11-26(12-10-25)35(41)46-28-19-22(2)23(3)32(47)33(28)48/h6-8,13-14,19,25-26,47-48H,1,9-12,15-18,20-21H2,2-5H3.

What are the key properties of 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 700.87 g/mol, XLogP of 6.36, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 146370193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).