(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one

C20H22O2S — CID 10853596

IUPAC(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one
SMILESCC1(C)O[C@H](CCc2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C20H22O2S/c1-20(2)19(21)18(23-16-11-7-4-8-12-16)17(22-20)14-13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyBZGLLXFOPCFJCM-QZTJIDSGSA-N
MW326.46 g/mol
LogP4.53
Rot. Bonds5

About (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one

(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one (PubChem CID 10853596) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one
PubChem CID10853596
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one
SMILESCC1(C)O[C@H](CCc2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C20H22O2S/c1-20(2)19(21)18(23-16-11-7-4-8-12-16)17(22-20)14-13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyBZGLLXFOPCFJCM-QZTJIDSGSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetramic acid, 77
CID 91899485
Tetramic acid, 76
CID 91899484
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CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
(4R,5S)-5-phenacyl-4-phenylsulfanyloxolan-2-one
CID 10710249
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
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CID 14227221

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one (CID 10853596) is (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one is CC1(C)O[C@H](CCc2ccccc2)[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one?
The InChIKey is BZGLLXFOPCFJCM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H22O2S/c1-20(2)19(21)18(23-16-11-7-4-8-12-16)17(22-20)14-13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one?
(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one has a molecular weight of 326.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-4-phenylsulfanyloxolan-3-one is sourced from PubChem (CID 10853596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).