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

C15H19F2NO3S — CID 97331132

IUPAC(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESO=S(=O)(Cc1c(F)cccc1F)N1CC[C@@H]2OCCC[C@@H]2C1
InChIInChI=1S/C15H19F2NO3S/c16-13-4-1-5-14(17)12(13)10-22(19,20)18-7-6-15-11(9-18)3-2-8-21-15/h1,4-5,11,15H,2-3,6-10H2/t11-,15+/m1/s1
InChIKeyUMPVOOCWFGWCON-ABAIWWIYSA-N
MW331.38 g/mol
LogP2.30
Rot. Bonds3

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

(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 97331132) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID97331132
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESO=S(=O)(Cc1c(F)cccc1F)N1CC[C@@H]2OCCC[C@@H]2C1
InChIInChI=1S/C15H19F2NO3S/c16-13-4-1-5-14(17)12(13)10-22(19,20)18-7-6-15-11(9-18)3-2-8-21-15/h1,4-5,11,15H,2-3,6-10H2/t11-,15+/m1/s1
InChIKeyUMPVOOCWFGWCON-ABAIWWIYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 97331132) is (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is O=S(=O)(Cc1c(F)cccc1F)N1CC[C@@H]2OCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is UMPVOOCWFGWCON-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c16-13-4-1-5-14(17)12(13)10-22(19,20)18-7-6-15-11(9-18)3-2-8-21-15/h1,4-5,11,15H,2-3,6-10H2/t11-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 331.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 97331132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).