(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C10H15F3O4S — CID 100968137

IUPAC(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](CSC(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H15F3O4S/c1-9(2)16-6-5(4-18-10(11,12)13)15-8(14-3)7(6)17-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyKSRUYEMQZYIODC-WCTZXXKLSA-N
MW288.29 g/mol
LogP2.13
Rot. Bonds3

About (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 100968137) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID100968137
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](CSC(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H15F3O4S/c1-9(2)16-6-5(4-18-10(11,12)13)15-8(14-3)7(6)17-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyKSRUYEMQZYIODC-WCTZXXKLSA-N
XLogP2.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10878672
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450635
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 54334987
(3aR,5R,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 58320962
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134352279
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 145161649
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100968136
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl thiocyanate
CID 276161
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70193180

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 100968137) is (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CO[C@@H]1O[C@H](CSC(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is KSRUYEMQZYIODC-WCTZXXKLSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-9(2)16-6-5(4-18-10(11,12)13)15-8(14-3)7(6)17-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 288.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 100968137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).