6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C25H32F2O7S — CID 123202779

About 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123202779) has the molecular formula C25H32F2O7S and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 123202779
• Molecular Formula: C25H32F2O7S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.18
• IUPAC Name: 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CC(C)COCOC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OCOC(=O)C(C)C)C21
• InChI: InChI=1S/C25H32F2O7S/c1-13(2)9-31-11-32-24(29)20-15(10-35-16-5-6-18(26)19(27)8-16)7-17-21(20)22(17)25(30)34-12-33-23(28)14(3)4/h5-6,8,13-15,17,20-22H,7,9-12H2,1-4H3
• InChIKey: KKTZVQZEVGURDL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123202779) is 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)COCOC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OCOC(=O)C(C)C)C21.

What is the InChIKey of 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is KKTZVQZEVGURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O7S/c1-13(2)9-31-11-32-24(29)20-15(10-35-16-5-6-18(26)19(27)8-16)7-17-21(20)22(17)25(30)34-12-33-23(28)14(3)4/h5-6,8,13-15,17,20-22H,7,9-12H2,1-4H3.

What are the key properties of 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 514.59 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-(2-methylpropanoyloxymethyl) 2-O-(2-methylpropoxymethyl) 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123202779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).