(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one

C21H22O2S — CID 10806955

IUPAC(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
SMILESO=C1[C@H](Sc2ccccc2)[C@@H](c2ccccc2)OC12CCCCC2
InChIInChI=1S/C21H22O2S/c22-20-19(24-17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)23-21(20)14-8-3-9-15-21/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19-/m1/s1
InChIKeyWGPVMVDFWPYLLR-RTBURBONSA-N
MW338.47 g/mol
LogP5.19
Rot. Bonds3

About (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one

(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one (PubChem CID 10806955) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
PubChem CID10806955
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
SMILESO=C1[C@H](Sc2ccccc2)[C@@H](c2ccccc2)OC12CCCCC2
InChIInChI=1S/C21H22O2S/c22-20-19(24-17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)23-21(20)14-8-3-9-15-21/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19-/m1/s1
InChIKeyWGPVMVDFWPYLLR-RTBURBONSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.19
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
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
1-Oxaspiro[4.5]decan-4-one, 2-phenyl-
CID 2833962
1-Phenylmethoxy-3-phenylsulfanylpropan-2-one
CID 22905766
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The IUPAC name of (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one (CID 10806955) is (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The canonical SMILES for (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one is O=C1[C@H](Sc2ccccc2)[C@@H](c2ccccc2)OC12CCCCC2.
What is the InChIKey of (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The InChIKey is WGPVMVDFWPYLLR-RTBURBONSA-N. The full InChI is InChI=1S/C21H22O2S/c22-20-19(24-17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)23-21(20)14-8-3-9-15-21/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19-/m1/s1.
What are the key properties of (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one has a molecular weight of 338.47 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one is sourced from PubChem (CID 10806955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).