dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate

C21H27FO5S — CID 15249286

IUPACdimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=S(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H27FO5S/c1-20(2)13-9-10-21(20,16(23)11-13)12-28(15-7-5-14(22)6-8-15)17(18(24)26-3)19(25)27-4/h5-8,13,16,23H,9-12H2,1-4H3/t13-,16-,21-,28?/m1/s1
InChIKeyALVVENFKJKKIJZ-XDENJPEOSA-N
MW410.51 g/mol
LogP3.16
Rot. Bonds5

About dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate

dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate (PubChem CID 15249286) has the molecular formula C21H27FO5S and a molecular weight of 410.51 g/mol. Its IUPAC name is dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
PubChem CID15249286
Molecular FormulaC21H27FO5S
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Namedimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=S(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H27FO5S/c1-20(2)13-9-10-21(20,16(23)11-13)12-28(15-7-5-14(22)6-8-15)17(18(24)26-3)19(25)27-4/h5-8,13,16,23H,9-12H2,1-4H3/t13-,16-,21-,28?/m1/s1
InChIKeyALVVENFKJKKIJZ-XDENJPEOSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate (CID 15249286) is dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate is COC(=O)C(C(=O)OC)=S(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The InChIKey is ALVVENFKJKKIJZ-XDENJPEOSA-N. The full InChI is InChI=1S/C21H27FO5S/c1-20(2)13-9-10-21(20,16(23)11-13)12-28(15-7-5-14(22)6-8-15)17(18(24)26-3)19(25)27-4/h5-8,13,16,23H,9-12H2,1-4H3/t13-,16-,21-,28?/m1/s1.
What are the key properties of dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate has a molecular weight of 410.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate is sourced from PubChem (CID 15249286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).