(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one

C17H24O4S — CID 139094332

IUPAC(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)C(C)(C)O[C@@H]2CC(C)C)cc1
InChIInChI=1S/C17H24O4S/c1-11(2)10-14-15(16(18)17(4,5)21-14)22(19,20)13-8-6-12(3)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1
InChIKeyMVAGNXBQNOUOFO-HUUCEWRRSA-N
MW324.44 g/mol
LogP2.93
Rot. Bonds4

About (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one

(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one (PubChem CID 139094332) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
PubChem CID139094332
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)C(C)(C)O[C@@H]2CC(C)C)cc1
InChIInChI=1S/C17H24O4S/c1-11(2)10-14-15(16(18)17(4,5)21-14)22(19,20)13-8-6-12(3)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1
InChIKeyMVAGNXBQNOUOFO-HUUCEWRRSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one with MolForge

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Related Compounds

tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
CID 122363978
1-(2-Methyloxiran-2-yl)-3-tosyl-3-phenylpropan-1-one
CID 129794029
(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 134931832
2-(Benzenesulfonylmethyl)-5-benzyloxolan-3-one
CID 164685365
1-(Benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one
CID 166437079
Qnvletjunnkwqu-uhfffaoysa-
CID 12587251
5,5-Dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyoxolan-2-one
CID 17882340
3-(Benzenesulfonylmethyl)-1-oxaspiro[4.5]decan-4-one
CID 20093629
2-Acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfonyl]phenyl]butanoic acid
CID 20197557

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one?
The IUPAC name of (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one (CID 139094332) is (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one is Cc1ccc(S(=O)(=O)[C@H]2C(=O)C(C)(C)O[C@@H]2CC(C)C)cc1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one?
The InChIKey is MVAGNXBQNOUOFO-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11(2)10-14-15(16(18)17(4,5)21-14)22(19,20)13-8-6-12(3)7-9-13/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one?
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one has a molecular weight of 324.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one is sourced from PubChem (CID 139094332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).