(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C13H20O4S — CID 102524535

IUPAC(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)/C=C/CO)C(=O)C2
InChIInChI=1S/C13H20O4S/c1-12(2)10-4-5-13(12,11(15)8-10)9-18(16,17)7-3-6-14/h3,7,10,14H,4-6,8-9H2,1-2H3/b7-3+/t10-,13-/m1/s1
InChIKeyCSFNPJPCYATFHA-NAUUNJAMSA-N
MW272.37 g/mol
LogP1.30
Rot. Bonds4

About (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 102524535) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID102524535
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)/C=C/CO)C(=O)C2
InChIInChI=1S/C13H20O4S/c1-12(2)10-4-5-13(12,11(15)8-10)9-18(16,17)7-3-6-14/h3,7,10,14H,4-6,8-9H2,1-2H3/b7-3+/t10-,13-/m1/s1
InChIKeyCSFNPJPCYATFHA-NAUUNJAMSA-N
XLogP1.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 158455361
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
CID 53427530
CID 53427530
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
CID 74973292
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 102524535) is (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)/C=C/CO)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CSFNPJPCYATFHA-NAUUNJAMSA-N. The full InChI is InChI=1S/C13H20O4S/c1-12(2)10-4-5-13(12,11(15)8-10)9-18(16,17)7-3-6-14/h3,7,10,14H,4-6,8-9H2,1-2H3/b7-3+/t10-,13-/m1/s1.
What are the key properties of (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 272.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102524535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).