(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one

C16H22O3S — CID 134905563

IUPAC(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
SMILESCc1ccc([S@](=O)[C@H]2CC(=O)O[C@]2(C)C(C)(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-11-6-8-12(9-7-11)20(18)13-10-14(17)19-16(13,5)15(2,3)4/h6-9,13H,10H2,1-5H3/t13-,16-,20-/m0/s1
InChIKeyOBFVKZUOKDCSGB-RISOHXOYSA-N
MW294.42 g/mol
LogP3.22
Rot. Bonds2

About (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one

(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (PubChem CID 134905563) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
PubChem CID134905563
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
SMILESCc1ccc([S@](=O)[C@H]2CC(=O)O[C@]2(C)C(C)(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-11-6-8-12(9-7-11)20(18)13-10-14(17)19-16(13,5)15(2,3)4/h6-9,13H,10H2,1-5H3/t13-,16-,20-/m0/s1
InChIKeyOBFVKZUOKDCSGB-RISOHXOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
tert-Butyl 3-(4-methylbenzene-1-sulfinyl)propanoate
CID 16087850
Cyclopentanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, 1-methylethyl ester
CID 178046
3-Fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
CID 139700295
4-[Fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 142634773
Tert-butyl [(4-methylphenyl)sulfinyl]acetate
CID 12232166
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (CID 134905563) is (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one is Cc1ccc([S@](=O)[C@H]2CC(=O)O[C@]2(C)C(C)(C)C)cc1.
What is the InChIKey of (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The InChIKey is OBFVKZUOKDCSGB-RISOHXOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-6-8-12(9-7-11)20(18)13-10-14(17)19-16(13,5)15(2,3)4/h6-9,13H,10H2,1-5H3/t13-,16-,20-/m0/s1.
What are the key properties of (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one has a molecular weight of 294.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one is sourced from PubChem (CID 134905563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).