(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C16H23NO3S — CID 99858151

IUPAC(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCCS(=O)(=O)c1ccc(N2CC[C@@H]3OCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-21(18,19)15-7-5-14(6-8-15)17-10-9-16-13(12-17)4-3-11-20-16/h5-8,13,16H,2-4,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyHIGJINHHZWKGBF-CJNGLKHVSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds3

About (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 99858151) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID99858151
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCCS(=O)(=O)c1ccc(N2CC[C@@H]3OCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-21(18,19)15-7-5-14(6-8-15)17-10-9-16-13(12-17)4-3-11-20-16/h5-8,13,16H,2-4,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyHIGJINHHZWKGBF-CJNGLKHVSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683941
(3S,4R)-1-(4-ethylsulfonylphenyl)-4-methylpiperidin-3-ol
CID 99790197
(3R)-1-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 102986553
1-[1-(4-ethylsulfonylphenyl)pyrrolidin-3-yl]ethanamine
CID 103976690
[1-(4-ethylsulfonylphenyl)piperidin-3-yl]methanol
CID 61147641
1-[(2S)-4-(4-ethylsulfonylphenyl)morpholin-2-yl]-N,N-dimethylmethanamine
CID 99790126
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
CID 174945351
(2R)-2-benzyl-4-(4-ethylsulfonylphenyl)morpholine
CID 125138388
methyl 4-(4-ethylsulfonylphenyl)morpholine-2-carboxylate
CID 115538578
1-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]-N-methylmethanamine
CID 62591940
3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
CID 80667428

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 99858151) is (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is CCS(=O)(=O)c1ccc(N2CC[C@@H]3OCCC[C@@H]3C2)cc1.
What is the InChIKey of (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is HIGJINHHZWKGBF-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-21(18,19)15-7-5-14(6-8-15)17-10-9-16-13(12-17)4-3-11-20-16/h5-8,13,16H,2-4,9-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 309.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 99858151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).