(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C16H14F2O3S — CID 139094087

IUPAC(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H14F2O3S/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/h1-7,9-10,12-13,20H,8H2/t9-,10+,12-,13+,15+/m0/s1
InChIKeyGNQVMVVRLSPSDU-DPXGPQMFSA-N
MW324.35 g/mol
LogP3.06
Rot. Bonds3

About (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 139094087) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID139094087
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H14F2O3S/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/h1-7,9-10,12-13,20H,8H2/t9-,10+,12-,13+,15+/m0/s1
InChIKeyGNQVMVVRLSPSDU-DPXGPQMFSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 132933234
(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 (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (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) is (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1O[C@@](O)(C(F)(F)Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is GNQVMVVRLSPSDU-DPXGPQMFSA-N. The full InChI is InChI=1S/C16H14F2O3S/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/h1-7,9-10,12-13,20H,8H2/t9-,10+,12-,13+,15+/m0/s1.
What are the key properties of (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 324.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 139094087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).