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

C14H19FO4S — CID 18597783

IUPAC(3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1
InChIInChI=1S/C14H19FO4S/c1-4-14(3)18-12-11(8(2)17-13(12)19-14)16-7-10-9(15)5-6-20-10/h5-6,8,11-13H,4,7H2,1-3H3/t8-,11+,12-,13-,14?/m1/s1
InChIKeyILQBNPVELLYZCT-MDUVNYLJSA-N
MW302.37 g/mol
LogP3.06
Rot. Bonds4

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

(3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597783) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597783
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1
InChIInChI=1S/C14H19FO4S/c1-4-14(3)18-12-11(8(2)17-13(12)19-14)16-7-10-9(15)5-6-20-10/h5-6,8,11-13H,4,7H2,1-3H3/t8-,11+,12-,13-,14?/m1/s1
InChIKeyILQBNPVELLYZCT-MDUVNYLJSA-N
XLogP3.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-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)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597783) is (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is ILQBNPVELLYZCT-MDUVNYLJSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-4-14(3)18-12-11(8(2)17-13(12)19-14)16-7-10-9(15)5-6-20-10/h5-6,8,11-13H,4,7H2,1-3H3/t8-,11+,12-,13-,14?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 302.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-ethyl-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).