(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C15H23F3O5S — CID 11793635

IUPAC(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCS[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C15H23F3O5S/c1-13(2)19-6-7(21-13)9-11-10(22-14(3,4)23-11)8(15(16,17)18)12(20-9)24-5/h7-12H,6H2,1-5H3/t7-,8-,9-,10-,11+,12+/m1/s1
InChIKeyKISRDEDOYKUIQG-JKCCIXDMSA-N
MW372.41 g/mol
LogP2.92
Rot. Bonds2

About (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 11793635) has the molecular formula C15H23F3O5S and a molecular weight of 372.41 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID11793635
Molecular FormulaC15H23F3O5S
Molecular Weight372.41 g/mol
Exact Mass372.12
IUPAC Name(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCS[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C15H23F3O5S/c1-13(2)19-6-7(21-13)9-11-10(22-14(3,4)23-11)8(15(16,17)18)12(20-9)24-5/h7-12H,6H2,1-5H3/t7-,8-,9-,10-,11+,12+/m1/s1
InChIKeyKISRDEDOYKUIQG-JKCCIXDMSA-N
XLogP2.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 11793635) is (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CS[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F.
What is the InChIKey of (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is KISRDEDOYKUIQG-JKCCIXDMSA-N. The full InChI is InChI=1S/C15H23F3O5S/c1-13(2)19-6-7(21-13)9-11-10(22-14(3,4)23-11)8(15(16,17)18)12(20-9)24-5/h7-12H,6H2,1-5H3/t7-,8-,9-,10-,11+,12+/m1/s1.
What are the key properties of (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 372.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 11793635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).