(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one

C16H20O3S — CID 134931832

IUPAC(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
SMILESCc1ccc([S@](=O)/C=C/C[C@@H]2CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C16H20O3S/c1-12-6-8-14(9-7-12)20(18)10-4-5-13-11-15(17)16(2,3)19-13/h4,6-10,13H,5,11H2,1-3H3/b10-4+/t13-,20-/m1/s1
InChIKeyHJQWOHKDCSRLJR-NWTXNYEDSA-N
MW292.40 g/mol
LogP3.14
Rot. Bonds4

About (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one

(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one (PubChem CID 134931832) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one.

Molecular Properties

Compound Name(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
PubChem CID134931832
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
SMILESCc1ccc([S@](=O)/C=C/C[C@@H]2CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C16H20O3S/c1-12-6-8-14(9-7-12)20(18)10-4-5-13-11-15(17)16(2,3)19-13/h4,6-10,13H,5,11H2,1-3H3/b10-4+/t13-,20-/m1/s1
InChIKeyHJQWOHKDCSRLJR-NWTXNYEDSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one with MolForge

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Related Compounds

(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
CID 139094332
2-(Benzenesulfonylmethyl)-5-benzyloxolan-3-one
CID 164685365
4-Methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
CID 20802087
2,2-Dimethyl-7-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxy]heptan-3-one
CID 154533131
Methane;4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one
CID 161674605
S-(4-methylphenyl) 2-(oxolan-2-yl)ethanethioate
CID 176913745
(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one
CID 10491885
(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one
CID 10853596
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
(2S,5S)-2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one
CID 15534830

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one?
The IUPAC name of (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one (CID 134931832) is (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one.
What is the SMILES notation for (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one?
The canonical SMILES for (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one is Cc1ccc([S@](=O)/C=C/C[C@@H]2CC(=O)C(C)(C)O2)cc1.
What is the InChIKey of (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one?
The InChIKey is HJQWOHKDCSRLJR-NWTXNYEDSA-N. The full InChI is InChI=1S/C16H20O3S/c1-12-6-8-14(9-7-12)20(18)10-4-5-13-11-15(17)16(2,3)19-13/h4,6-10,13H,5,11H2,1-3H3/b10-4+/t13-,20-/m1/s1.
What are the key properties of (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one?
(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one has a molecular weight of 292.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one is sourced from PubChem (CID 134931832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).