4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one

C23H26O5S — CID 10501930

IUPAC4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)C2CC(=O)OC23CCCCC3OCc2ccccc2)cc1
InChIInChI=1S/C23H26O5S/c1-17-10-12-19(13-11-17)29(25,26)21-15-22(24)28-23(21)14-6-5-9-20(23)27-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3
InChIKeyBDBKZAAJRISRNV-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.98
Rot. Bonds5

About 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one

4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one (PubChem CID 10501930) has the molecular formula C23H26O5S and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one
PubChem CID10501930
Molecular FormulaC23H26O5S
Molecular Weight414.52 g/mol
Exact Mass414.15
IUPAC Name4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)C2CC(=O)OC23CCCCC3OCc2ccccc2)cc1
InChIInChI=1S/C23H26O5S/c1-17-10-12-19(13-11-17)29(25,26)21-15-22(24)28-23(21)14-6-5-9-20(23)27-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3
InChIKeyBDBKZAAJRISRNV-UHFFFAOYSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
CID 58525990
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10779430
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125
5-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 15920907
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743845
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
CID 122380835
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844706
ethyl 2-[(2R,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844707
ethyl 2-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844708

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one (CID 10501930) is 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one is Cc1ccc(S(=O)(=O)C2CC(=O)OC23CCCCC3OCc2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one?
The InChIKey is BDBKZAAJRISRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5S/c1-17-10-12-19(13-11-17)29(25,26)21-15-22(24)28-23(21)14-6-5-9-20(23)27-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one?
4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one has a molecular weight of 414.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 10501930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).