(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

C13H19F3O5S — CID 100968136

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](SC(F)(F)F)[C@H]2O1
InChIInChI=1S/C13H19F3O5S/c1-11(2)17-5-6(19-11)7-9(22-13(14,15)16)8-10(18-7)21-12(3,4)20-8/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyPDLXRYUMWXGPIS-VVULQXIFSA-N
MW344.35 g/mol
LogP2.64
Rot. Bonds2

About (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

(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 (PubChem CID 100968136) has the molecular formula C13H19F3O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100968136
Molecular FormulaC13H19F3O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](SC(F)(F)F)[C@H]2O1
InChIInChI=1S/C13H19F3O5S/c1-11(2)17-5-6(19-11)7-9(22-13(14,15)16)8-10(18-7)21-12(3,4)20-8/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyPDLXRYUMWXGPIS-VVULQXIFSA-N
XLogP2.64
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(5S,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 121337229
(3aR,5R,6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641878
(3aS,5R,6aR)-6-chloro-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45038624
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11003176
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
N-[(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hydroxylamine
CID 135083022
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-trimethylsilane
CID 102321182
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
CID 22809687

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](SC(F)(F)F)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is PDLXRYUMWXGPIS-VVULQXIFSA-N. The full InChI is InChI=1S/C13H19F3O5S/c1-11(2)17-5-6(19-11)7-9(22-13(14,15)16)8-10(18-7)21-12(3,4)20-8/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100968136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).