(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one

C25H24O2S2 — CID 10622045

IUPAC(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one
SMILESCC1(CCSc2ccccc2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C25H24O2S2/c1-25(17-18-28-20-13-7-3-8-14-20)24(26)23(29-21-15-9-4-10-16-21)22(27-25)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3/t22-,23-,25?/m1/s1
InChIKeyVMCWUQDCBFILJA-PSJAQFSKSA-N
MW420.60 g/mol
LogP6.43
Rot. Bonds7

About (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one

(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one (PubChem CID 10622045) has the molecular formula C25H24O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one
PubChem CID10622045
Molecular FormulaC25H24O2S2
Molecular Weight420.60 g/mol
Exact Mass420.12
IUPAC Name(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one
SMILESCC1(CCSc2ccccc2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C25H24O2S2/c1-25(17-18-28-20-13-7-3-8-14-20)24(26)23(29-21-15-9-4-10-16-21)22(27-25)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3/t22-,23-,25?/m1/s1
InChIKeyVMCWUQDCBFILJA-PSJAQFSKSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
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
5-Phenyl-4-(phenylsulfanyl)oxolan-2-one
CID 12596463
(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one
CID 14188346

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one?
The IUPAC name of (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one (CID 10622045) is (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one.
What is the SMILES notation for (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one?
The canonical SMILES for (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one is CC1(CCSc2ccccc2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one?
The InChIKey is VMCWUQDCBFILJA-PSJAQFSKSA-N. The full InChI is InChI=1S/C25H24O2S2/c1-25(17-18-28-20-13-7-3-8-14-20)24(26)23(29-21-15-9-4-10-16-21)22(27-25)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3/t22-,23-,25?/m1/s1.
What are the key properties of (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one?
(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one has a molecular weight of 420.60 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one is sourced from PubChem (CID 10622045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).