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

C24H29FO8S — CID 123751184

IUPACbis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C24H29FO8S/c1-4-18(26)30-11-32-23(28)20-14(10-34-15-6-7-17(25)13(3)8-15)9-16-21(20)22(16)24(29)33-12-31-19(27)5-2/h6-8,14,16,20-22H,4-5,9-12H2,1-3H3
InChIKeyDTQHMTWPCLWFKX-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.63
Rot. Bonds11

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

bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123751184) has the molecular formula C24H29FO8S and a molecular weight of 496.55 g/mol. Its IUPAC name is bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123751184
Molecular FormulaC24H29FO8S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Namebis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C24H29FO8S/c1-4-18(26)30-11-32-23(28)20-14(10-34-15-6-7-17(25)13(3)8-15)9-16-21(20)22(16)24(29)33-12-31-19(27)5-2/h6-8,14,16,20-22H,4-5,9-12H2,1-3H3
InChIKeyDTQHMTWPCLWFKX-UHFFFAOYSA-N
XLogP3.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123751184) is bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21.
What is the InChIKey of bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is DTQHMTWPCLWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO8S/c1-4-18(26)30-11-32-23(28)20-14(10-34-15-6-7-17(25)13(3)8-15)9-16-21(20)22(16)24(29)33-12-31-19(27)5-2/h6-8,14,16,20-22H,4-5,9-12H2,1-3H3.
What are the key properties of bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 496.55 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123751184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).