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

C14H18F2O5 — CID 18597746

IUPAC(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-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]1OCc1ccoc1F
InChIInChI=1S/C14H18F2O5/c1-3-9-10(18-6-8-4-5-17-12(8)16)11-13(19-9)21-14(2,7-15)20-11/h4-5,9-11,13H,3,6-7H2,1-2H3/t9-,10+,11-,13-,14?/m1/s1
InChIKeyBTRFGORDCNLLJI-YTHKFNTESA-N
MW304.29 g/mol
LogP2.54
Rot. Bonds5

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

(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597746) has the molecular formula C14H18F2O5 and a molecular weight of 304.29 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597746
Molecular FormulaC14H18F2O5
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-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]1OCc1ccoc1F
InChIInChI=1S/C14H18F2O5/c1-3-9-10(18-6-8-4-5-17-12(8)16)11-13(19-9)21-14(2,7-15)20-11/h4-5,9-11,13H,3,6-7H2,1-2H3/t9-,10+,11-,13-,14?/m1/s1
InChIKeyBTRFGORDCNLLJI-YTHKFNTESA-N
XLogP2.54
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-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-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597746) is (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-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-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-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]1OCc1ccoc1F.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is BTRFGORDCNLLJI-YTHKFNTESA-N. The full InChI is InChI=1S/C14H18F2O5/c1-3-9-10(18-6-8-4-5-17-12(8)16)11-13(19-9)21-14(2,7-15)20-11/h4-5,9-11,13H,3,6-7H2,1-2H3/t9-,10+,11-,13-,14?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 304.29 g/mol, XLogP of 2.54, 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-6-[(2-fluorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).