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

C15H20F2O5 — CID 18597759

IUPAC(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C15H20F2O5/c1-4-9-12(18-6-10-8(2)5-11(17)19-10)13-14(20-9)22-15(3,7-16)21-13/h5,9,12-14H,4,6-7H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyYOUBPTDAULSBPV-HDAFYBPJSA-N
MW318.32 g/mol
LogP2.85
Rot. Bonds5

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

(3aR,5R,6S,6aR)-5-ethyl-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 18597759) has the molecular formula C15H20F2O5 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-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(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597759
Molecular FormulaC15H20F2O5
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C15H20F2O5/c1-4-9-12(18-6-10-8(2)5-11(17)19-10)13-14(20-9)22-15(3,7-16)21-13/h5,9,12-14H,4,6-7H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyYOUBPTDAULSBPV-HDAFYBPJSA-N
XLogP2.85
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-ethyl-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 (3aR,5R,6S,6aR)-5-ethyl-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 (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597759) is (3aR,5R,6S,6aR)-5-ethyl-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 (3aR,5R,6S,6aR)-5-ethyl-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 (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethyl-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 YOUBPTDAULSBPV-HDAFYBPJSA-N. The full InChI is InChI=1S/C15H20F2O5/c1-4-9-12(18-6-10-8(2)5-11(17)19-10)13-14(20-9)22-15(3,7-16)21-13/h5,9,12-14H,4,6-7H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-ethyl-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 318.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-ethyl-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 18597759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).