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

C16H16F2O3S — CID 132933234

IUPAC(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C16H16F2O3S/c17-16(18,22-11-4-2-1-3-5-11)15(20)13-10-7-6-9(8-10)12(13)14(19)21-15/h1-5,9-10,12-13,20H,6-8H2/t9-,10+,12-,13+,15+/m0/s1
InChIKeyFEZAIXMWEIDYAR-DPXGPQMFSA-N
MW326.36 g/mol
LogP3.28
Rot. Bonds3

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

(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 132933234) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID132933234
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Name(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C16H16F2O3S/c17-16(18,22-11-4-2-1-3-5-11)15(20)13-10-7-6-9(8-10)12(13)14(19)21-15/h1-5,9-10,12-13,20H,6-8H2/t9-,10+,12-,13+,15+/m0/s1
InChIKeyFEZAIXMWEIDYAR-DPXGPQMFSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
2-(2-Bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid
CID 114245645
(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 132933235

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 132933234) is (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one is O=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is FEZAIXMWEIDYAR-DPXGPQMFSA-N. The full InChI is InChI=1S/C16H16F2O3S/c17-16(18,22-11-4-2-1-3-5-11)15(20)13-10-7-6-9(8-10)12(13)14(19)21-15/h1-5,9-10,12-13,20H,6-8H2/t9-,10+,12-,13+,15+/m0/s1.
What are the key properties of (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 326.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 132933234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).