(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one

C26H26O2S — CID 10787312

IUPAC(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one
SMILESCC[C@]1(c2ccccc2)O[C@H](Sc2ccccc2)[C@@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C26H26O2S/c1-3-25(20-14-8-5-9-15-20)23(27)26(4-2,21-16-10-6-11-17-21)28-24(25)29-22-18-12-7-13-19-22/h5-19,24H,3-4H2,1-2H3/t24-,25+,26-/m1/s1
InChIKeyCWDAMZBQPSYECH-UODIDJSMSA-N
MW402.56 g/mol
LogP6.36
Rot. Bonds6

About (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one

(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one (PubChem CID 10787312) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one.

Molecular Properties

Compound Name(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one
PubChem CID10787312
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one
SMILESCC[C@]1(c2ccccc2)O[C@H](Sc2ccccc2)[C@@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C26H26O2S/c1-3-25(20-14-8-5-9-15-20)23(27)26(4-2,21-16-10-6-11-17-21)28-24(25)29-22-18-12-7-13-19-22/h5-19,24H,3-4H2,1-2H3/t24-,25+,26-/m1/s1
InChIKeyCWDAMZBQPSYECH-UODIDJSMSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-6,6-diphenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53785391
4-hydroxy-6-phenyl-6-(2-phenylethyl)-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53851603
3-[(2-tert-Butylphenyl)sulfanyl]-5,6-dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 54023691
3-[(2-tert-Butylphenyl)sulfanyl]-5,6-dihydro-4-hydroxy-6,6-diphenyl-2H-pyran-2-one
CID 91895560
Tetramic acid, 72
CID 91899482
1-Benzyloxy-8,11,11-trimethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 131636
1-Benzyloxy-4,8,11,11-tetramethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 3083131
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-5-(4-methylsulfanylphenyl)oxolan-3-one
CID 142769921
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
(4,4-Dimethyl-3,1-benzoxathiin-2-yl)-phenylmethanone
CID 15373517

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one?
The IUPAC name of (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one (CID 10787312) is (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one.
What is the SMILES notation for (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one?
The canonical SMILES for (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one is CC[C@]1(c2ccccc2)O[C@H](Sc2ccccc2)[C@@](CC)(c2ccccc2)C1=O.
What is the InChIKey of (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one?
The InChIKey is CWDAMZBQPSYECH-UODIDJSMSA-N. The full InChI is InChI=1S/C26H26O2S/c1-3-25(20-14-8-5-9-15-20)23(27)26(4-2,21-16-10-6-11-17-21)28-24(25)29-22-18-12-7-13-19-22/h5-19,24H,3-4H2,1-2H3/t24-,25+,26-/m1/s1.
What are the key properties of (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one?
(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one has a molecular weight of 402.56 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one is sourced from PubChem (CID 10787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).