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

C24H29FO10S — CID 123389417

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

bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123389417) has the molecular formula C24H29FO10S and a molecular weight of 528.55 g/mol. Its IUPAC name is bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 123389417
• Molecular Formula: C24H29FO10S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.15
• IUPAC Name: bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)OCC)C21
• InChI: InChI=1S/C24H29FO10S/c1-4-30-23(28)34-11-32-21(26)18-14(10-36-15-6-7-17(25)13(3)8-15)9-16-19(18)20(16)22(27)33-12-35-24(29)31-5-2/h6-8,14,16,18-20H,4-5,9-12H2,1-3H3
• InChIKey: SGLOZYAVURSYDQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123389417) is bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

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

The canonical SMILES for bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)OCC)C21.

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

The InChIKey is SGLOZYAVURSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO10S/c1-4-30-23(28)34-11-32-21(26)18-14(10-36-15-6-7-17(25)13(3)8-15)9-16-19(18)20(16)22(27)33-12-35-24(29)31-5-2/h6-8,14,16,18-20H,4-5,9-12H2,1-3H3.

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

bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 528.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethoxycarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123389417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).