2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine

C22H25F2NO4S — CID 171557257

IUPAC2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CSc1ccccc1
InChIInChI=1S/C22H25F2NO4S/c1-21(2)28-19-15(27-18-11-7-10-17(25-18)22(3,23)24)12-26-16(20(19)29-21)13-30-14-8-5-4-6-9-14/h4-11,15-16,19-20H,12-13H2,1-3H3/t15-,16+,19+,20-/m0/s1
InChIKeyUJGCRIROADNWHY-FIYPYCPBSA-N
MW437.51 g/mol
LogP4.65
Rot. Bonds6

About 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine

2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine (PubChem CID 171557257) has the molecular formula C22H25F2NO4S and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine.

Molecular Properties

Compound Name2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine
PubChem CID171557257
Molecular FormulaC22H25F2NO4S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CSc1ccccc1
InChIInChI=1S/C22H25F2NO4S/c1-21(2)28-19-15(27-18-11-7-10-17(25-18)22(3,23)24)12-26-16(20(19)29-21)13-30-14-8-5-4-6-9-14/h4-11,15-16,19-20H,12-13H2,1-3H3/t15-,16+,19+,20-/m0/s1
InChIKeyUJGCRIROADNWHY-FIYPYCPBSA-N
XLogP4.65
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine with MolForge

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Related Compounds

6-[3-(1,4-Dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
CID 89464286
2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
(2S,3R,4S,5S)-2-(benzenesulfonylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556828
lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine
CID 171557076
2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171557369
methyl (E)-3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-enoate
CID 171557372
3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
CID 171557539
(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557621
(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbonitrile
CID 171557805
(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
CID 171557807
(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
CID 171557953

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine?
The IUPAC name of 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine (CID 171557257) is 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine.
What is the SMILES notation for 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine?
The canonical SMILES for 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2CSc1ccccc1.
What is the InChIKey of 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine?
The InChIKey is UJGCRIROADNWHY-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H25F2NO4S/c1-21(2)28-19-15(27-18-11-7-10-17(25-18)22(3,23)24)12-26-16(20(19)29-21)13-30-14-8-5-4-6-9-14/h4-11,15-16,19-20H,12-13H2,1-3H3/t15-,16+,19+,20-/m0/s1.
What are the key properties of 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine?
2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine has a molecular weight of 437.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine is sourced from PubChem (CID 171557257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).