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

C16H20O3S — CID 23253915

IUPAC(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
SMILESC[C@]1(Sc2ccccc2)C(=O)OC2(CCCCC2)[C@H]1O
InChIInChI=1S/C16H20O3S/c1-15(20-12-8-4-2-5-9-12)13(17)16(19-14(15)18)10-6-3-7-11-16/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3/t13-,15+/m0/s1
InChIKeyWKAADURTYLGSLL-DZGCQCFKSA-N
MW292.40 g/mol
LogP3.16
Rot. Bonds2

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

(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one (PubChem CID 23253915) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
PubChem CID23253915
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
SMILESC[C@]1(Sc2ccccc2)C(=O)OC2(CCCCC2)[C@H]1O
InChIInChI=1S/C16H20O3S/c1-15(20-12-8-4-2-5-9-12)13(17)16(19-14(15)18)10-6-3-7-11-16/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3/t13-,15+/m0/s1
InChIKeyWKAADURTYLGSLL-DZGCQCFKSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-6-(1-phenylsulfanylcyclohexyl)-1,3-oxazinan-2-one
CID 101257205
2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane
CID 11076707
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 16745307
(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 102320127
2,2-bis(phenylsulfanyl)oxane
CID 14100930
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
(1S,13R)-13-phenylsulfanyl-12-oxatetracyclo[11.10.0.02,11.04,9]tricosa-2(11),4,6,8-tetraene-3,10-dione
CID 11487661
4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
CID 86099453
(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate
CID 10804472

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one (CID 23253915) is (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one is C[C@]1(Sc2ccccc2)C(=O)OC2(CCCCC2)[C@H]1O.
What is the InChIKey of (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one?
The InChIKey is WKAADURTYLGSLL-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H20O3S/c1-15(20-12-8-4-2-5-9-12)13(17)16(19-14(15)18)10-6-3-7-11-16/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one?
(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one has a molecular weight of 292.40 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 23253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).