[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate

C17H22O4S — CID 129422108

IUPAC[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cc1
InChIInChI=1S/C17H22O4S/c1-17(2)14-13(5-4-10-20-14)15(17)21-16(18)11-6-8-12(9-7-11)22(3)19/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,22+/m1/s1
InChIKeyHOGVBQWITUTHMU-KXMBVRIMSA-N
MW322.43 g/mol
LogP2.78
Rot. Bonds3

About [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate

[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate (PubChem CID 129422108) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
PubChem CID129422108
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cc1
InChIInChI=1S/C17H22O4S/c1-17(2)14-13(5-4-10-20-14)15(17)21-16(18)11-6-8-12(9-7-11)22(3)19/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,22+/m1/s1
InChIKeyHOGVBQWITUTHMU-KXMBVRIMSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
CID 100900798
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
CID 100895722
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
CID 98878645
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 100893556
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 71987760
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate
CID 124858468

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate (CID 129422108) is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate is C[S@](=O)c1ccc(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cc1.
What is the InChIKey of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate?
The InChIKey is HOGVBQWITUTHMU-KXMBVRIMSA-N. The full InChI is InChI=1S/C17H22O4S/c1-17(2)14-13(5-4-10-20-14)15(17)21-16(18)11-6-8-12(9-7-11)22(3)19/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,22+/m1/s1.
What are the key properties of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate?
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate has a molecular weight of 322.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 129422108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).