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

C17H26N2O4S — CID 98810775

IUPAC(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H26N2O4S/c1-2-24(20,21)19-10-7-16-17(13-19,8-5-11-23-16)14-22-12-15-6-3-4-9-18-15/h3-4,6,9,16H,2,5,7-8,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyCIIBYKVIKPVFJN-SJORKVTESA-N
MW354.47 g/mol
LogP1.82
Rot. Bonds6

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

(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 98810775) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID98810775
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H26N2O4S/c1-2-24(20,21)19-10-7-16-17(13-19,8-5-11-23-16)14-22-12-15-6-3-4-9-18-15/h3-4,6,9,16H,2,5,7-8,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyCIIBYKVIKPVFJN-SJORKVTESA-N
XLogP1.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-ethylsulfonyl-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-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810773
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
(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
(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
(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
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)-6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364152
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805
6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657577
[(3aR,7aS)-3a-(pyridin-2-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 124803739
[(3aS,7aR)-3a-(pyridin-2-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 97423374

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 98810775) is (4aS,8aR)-6-ethylsulfonyl-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-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is CIIBYKVIKPVFJN-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-24(20,21)19-10-7-16-17(13-19,8-5-11-23-16)14-22-12-15-6-3-4-9-18-15/h3-4,6,9,16H,2,5,7-8,10-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 354.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-ethylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 98810775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).