(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one

C18H18O3S — CID 10781570

IUPAC(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one
SMILESCC1(C)O[C@H](c2ccccc2)[C@@H](S(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H18O3S/c1-18(2)17(19)16(22(20)14-11-7-4-8-12-14)15(21-18)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,22?/m1/s1
InChIKeyHWDADYZQCBACMO-AXJGWOQESA-N
MW314.41 g/mol
LogP3.28
Rot. Bonds3

About (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one

(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one (PubChem CID 10781570) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one
PubChem CID10781570
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one
SMILESCC1(C)O[C@H](c2ccccc2)[C@@H](S(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H18O3S/c1-18(2)17(19)16(22(20)14-11-7-4-8-12-14)15(21-18)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,22?/m1/s1
InChIKeyHWDADYZQCBACMO-AXJGWOQESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetramic acid, 72
CID 91899482
Tetramic acid, 74
CID 91899483
1-Benzyloxy-8,11,11-trimethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 131636
(2-Oxo-1-phenyl-2-phenylsulfanylethyl) acetate
CID 24972413
5-(4-Fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
CID 142769897
5-(3-Fluorophenyl)-2,2-dimethyl-4-(4-methylsulfinylphenyl)oxolan-3-one
CID 142769903
5-(3-Fluorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)oxolan-3-one
CID 142769910
5-(3-Fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
CID 142769921
s-Phenyl 3-phenyloxirane-2-carbothioate
CID 289622
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10779430
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one?
The IUPAC name of (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one (CID 10781570) is (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one.
What is the SMILES notation for (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one?
The canonical SMILES for (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one is CC1(C)O[C@H](c2ccccc2)[C@@H](S(=O)c2ccccc2)C1=O.
What is the InChIKey of (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one?
The InChIKey is HWDADYZQCBACMO-AXJGWOQESA-N. The full InChI is InChI=1S/C18H18O3S/c1-18(2)17(19)16(22(20)14-11-7-4-8-12-14)15(21-18)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,22?/m1/s1.
What are the key properties of (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one?
(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one has a molecular weight of 314.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one is sourced from PubChem (CID 10781570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).