(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C17H24F2O5 — CID 18597760

IUPAC(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1OC2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C17H24F2O5/c1-4-5-6-11-14(20-8-12-10(2)7-13(19)21-12)15-16(22-11)24-17(3,9-18)23-15/h7,11,14-16H,4-6,8-9H2,1-3H3/t11-,14+,15-,16?,17?/m1/s1
InChIKeyLHXICSIOPWMJTQ-UPEFBCLNSA-N
MW346.37 g/mol
LogP3.63
Rot. Bonds7

About (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597760) has the molecular formula C17H24F2O5 and a molecular weight of 346.37 g/mol. Its IUPAC name is (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597760
Molecular FormulaC17H24F2O5
Molecular Weight346.37 g/mol
Exact Mass346.16
IUPAC Name(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1OC2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C17H24F2O5/c1-4-5-6-11-14(20-8-12-10(2)7-13(19)21-12)15-16(22-11)24-17(3,9-18)23-15/h7,11,14-16H,4-6,8-9H2,1-3H3/t11-,14+,15-,16?,17?/m1/s1
InChIKeyLHXICSIOPWMJTQ-UPEFBCLNSA-N
XLogP3.63
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-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 (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597760) is (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1OC2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C.
What is the InChIKey of (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is LHXICSIOPWMJTQ-UPEFBCLNSA-N. The full InChI is InChI=1S/C17H24F2O5/c1-4-5-6-11-14(20-8-12-10(2)7-13(19)21-12)15-16(22-11)24-17(3,9-18)23-15/h7,11,14-16H,4-6,8-9H2,1-3H3/t11-,14+,15-,16?,17?/m1/s1.
What are the key properties of (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 346.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,6aR)-5-butyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).