[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol

C17H24O4S — CID 10805930

IUPAC[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H](CO)[C@@H]3CO[C@H]2C3(C)C)cc1
InChIInChI=1S/C17H24O4S/c1-11-4-6-13(7-5-11)22(19,20)15-8-12(9-18)14-10-21-16(15)17(14,2)3/h4-7,12,14-16,18H,8-10H2,1-3H3/t12-,14+,15-,16-/m1/s1
InChIKeyXEJHBGXXSIJWJD-SLBVQIDZSA-N
MW324.44 g/mol
LogP2.19
Rot. Bonds3

About [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol

[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol (PubChem CID 10805930) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol
PubChem CID10805930
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H](CO)[C@@H]3CO[C@H]2C3(C)C)cc1
InChIInChI=1S/C17H24O4S/c1-11-4-6-13(7-5-11)22(19,20)15-8-12(9-18)14-10-21-16(15)17(14,2)3/h4-7,12,14-16,18H,8-10H2,1-3H3/t12-,14+,15-,16-/m1/s1
InChIKeyXEJHBGXXSIJWJD-SLBVQIDZSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol?
The IUPAC name of [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol (CID 10805930) is [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol is Cc1ccc(S(=O)(=O)[C@@H]2C[C@H](CO)[C@@H]3CO[C@H]2C3(C)C)cc1.
What is the InChIKey of [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol?
The InChIKey is XEJHBGXXSIJWJD-SLBVQIDZSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11-4-6-13(7-5-11)22(19,20)15-8-12(9-18)14-10-21-16(15)17(14,2)3/h4-7,12,14-16,18H,8-10H2,1-3H3/t12-,14+,15-,16-/m1/s1.
What are the key properties of [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol?
[(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol has a molecular weight of 324.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S)-8,8-dimethyl-4-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.2.1]octan-2-yl]methanol is sourced from PubChem (CID 10805930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).