(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C16H24N2O4S — CID 98810773

IUPAC(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C16H24N2O4S/c1-23(19,20)18-9-6-15-16(12-18,7-4-10-22-15)13-21-11-14-5-2-3-8-17-14/h2-3,5,8,15H,4,6-7,9-13H2,1H3/t15-,16+/m1/s1
InChIKeyXZJVEDMSJMAFCA-CVEARBPZSA-N
MW340.44 g/mol
LogP1.43
Rot. Bonds5

About (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 98810773) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID98810773
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C16H24N2O4S/c1-23(19,20)18-9-6-15-16(12-18,7-4-10-22-15)13-21-11-14-5-2-3-8-17-14/h2-3,5,8,15H,4,6-7,9-13H2,1H3/t15-,16+/m1/s1
InChIKeyXZJVEDMSJMAFCA-CVEARBPZSA-N
XLogP1.43
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810775
(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519779
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364166
[(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97364180
6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131651459
(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364156
(4aS,8aS)-6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364152
6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657577
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805
4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155852927
4a-(cyclobutylmethoxymethyl)-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639726

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 98810773) is (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is XZJVEDMSJMAFCA-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-23(19,20)18-9-6-15-16(12-18,7-4-10-22-15)13-21-11-14-5-2-3-8-17-14/h2-3,5,8,15H,4,6-7,9-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 340.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 98810773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).