(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one

C20H24F2O2S — CID 132933235

IUPAC(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCCCC[C@]1(C(F)(F)Sc2ccccc2)OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C20H24F2O2S/c1-2-3-11-19(20(21,22)25-15-7-5-4-6-8-15)17-14-10-9-13(12-14)16(17)18(23)24-19/h4-8,13-14,16-17H,2-3,9-12H2,1H3/t13-,14+,16-,17+,19-/m0/s1
InChIKeyBPTQHKRTJIWXKY-JLFGJHNZSA-N
MW366.47 g/mol
LogP5.52
Rot. Bonds6

About (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one

(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 132933235) has the molecular formula C20H24F2O2S and a molecular weight of 366.47 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID132933235
Molecular FormulaC20H24F2O2S
Molecular Weight366.47 g/mol
Exact Mass366.15
IUPAC Name(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCCCC[C@]1(C(F)(F)Sc2ccccc2)OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C20H24F2O2S/c1-2-3-11-19(20(21,22)25-15-7-5-4-6-8-15)17-14-10-9-13(12-14)16(17)18(23)24-19/h4-8,13-14,16-17H,2-3,9-12H2,1H3/t13-,14+,16-,17+,19-/m0/s1
InChIKeyBPTQHKRTJIWXKY-JLFGJHNZSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 139094087
(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 132933234
(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15258087

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 132933235) is (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one is CCCC[C@]1(C(F)(F)Sc2ccccc2)OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is BPTQHKRTJIWXKY-JLFGJHNZSA-N. The full InChI is InChI=1S/C20H24F2O2S/c1-2-3-11-19(20(21,22)25-15-7-5-4-6-8-15)17-14-10-9-13(12-14)16(17)18(23)24-19/h4-8,13-14,16-17H,2-3,9-12H2,1H3/t13-,14+,16-,17+,19-/m0/s1.
What are the key properties of (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 366.47 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 132933235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).