(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C13H17FO4S — CID 18597879

IUPAC(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1sccc1F
InChIInChI=1S/C13H17FO4S/c1-7-10(15-6-9-8(14)4-5-19-9)11-12(16-7)18-13(2,3)17-11/h4-5,7,10-12H,6H2,1-3H3/t7-,10+,11-,12-/m1/s1
InChIKeyILXJYMORSGACHK-UYZPKGHCSA-N
MW288.34 g/mol
LogP2.67
Rot. Bonds3

About (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597879) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597879
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1sccc1F
InChIInChI=1S/C13H17FO4S/c1-7-10(15-6-9-8(14)4-5-19-9)11-12(16-7)18-13(2,3)17-11/h4-5,7,10-12H,6H2,1-3H3/t7-,10+,11-,12-/m1/s1
InChIKeyILXJYMORSGACHK-UYZPKGHCSA-N
XLogP2.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597879) is (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1sccc1F.
What is the InChIKey of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is ILXJYMORSGACHK-UYZPKGHCSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-7-10(15-6-9-8(14)4-5-19-9)11-12(16-7)18-13(2,3)17-11/h4-5,7,10-12H,6H2,1-3H3/t7-,10+,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 288.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).