bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C26H33FO8S — CID 123507458

About bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123507458) has the molecular formula C26H33FO8S and a molecular weight of 524.61 g/mol. Its IUPAC name is bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 123507458
• Molecular Formula: C26H33FO8S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.19
• IUPAC Name: bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: Cc1cc(SCC2CC3C(C(=O)OCOC(=O)C(C)C)C3C2C(=O)OCOC(=O)C(C)C)ccc1F
• InChI: InChI=1S/C26H33FO8S/c1-13(2)23(28)32-11-34-25(30)20-16(10-36-17-6-7-19(27)15(5)8-17)9-18-21(20)22(18)26(31)35-12-33-24(29)14(3)4/h6-8,13-14,16,18,20-22H,9-12H2,1-5H3
• InChIKey: MMCDWQFOZZCNLG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123507458) is bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is Cc1cc(SCC2CC3C(C(=O)OCOC(=O)C(C)C)C3C2C(=O)OCOC(=O)C(C)C)ccc1F.

What is the InChIKey of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is MMCDWQFOZZCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO8S/c1-13(2)23(28)32-11-34-25(30)20-16(10-36-17-6-7-19(27)15(5)8-17)9-18-21(20)22(18)26(31)35-12-33-24(29)14(3)4/h6-8,13-14,16,18,20-22H,9-12H2,1-5H3.

What are the key properties of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 524.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).