[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C13H17NO4S — CID 91704707

IUPAC[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2Sc1ccccn1
InChIInChI=1S/C13H17NO4S/c1-13(2)17-10-8(7-15)16-12(11(10)18-13)19-9-5-3-4-6-14-9/h3-6,8,10-12,15H,7H2,1-2H3/t8-,10-,11-,12-/m1/s1
InChIKeyNXSJPWPLWOQRSG-HJQYOEGKSA-N
MW283.35 g/mol
LogP1.41
Rot. Bonds3

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 91704707) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID91704707
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2Sc1ccccn1
InChIInChI=1S/C13H17NO4S/c1-13(2)17-10-8(7-15)16-12(11(10)18-13)19-9-5-3-4-6-14-9/h3-6,8,10-12,15H,7H2,1-2H3/t8-,10-,11-,12-/m1/s1
InChIKeyNXSJPWPLWOQRSG-HJQYOEGKSA-N
XLogP1.41
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102282408
[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 90070405
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101086051
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 67476439
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 91704707) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@@H]2Sc1ccccn1.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is NXSJPWPLWOQRSG-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2)17-10-8(7-15)16-12(11(10)18-13)19-9-5-3-4-6-14-9/h3-6,8,10-12,15H,7H2,1-2H3/t8-,10-,11-,12-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 283.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 91704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).