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

C18H27FO5 — CID 18597789

IUPAC(3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3oc(F)cc3C)[C@H]2O1
InChIInChI=1S/C18H27FO5/c1-6-18(5)23-16-15(12(7-10(2)3)22-17(16)24-18)20-9-13-11(4)8-14(19)21-13/h8,10,12,15-17H,6-7,9H2,1-5H3/t12-,15+,16-,17-,18?/m1/s1
InChIKeyXWLBWECKVJXGJG-FOZLQVMPSA-N
MW342.41 g/mol
LogP3.92
Rot. Bonds6

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

(3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597789) has the molecular formula C18H27FO5 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597789
Molecular FormulaC18H27FO5
Molecular Weight342.41 g/mol
Exact Mass342.18
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3oc(F)cc3C)[C@H]2O1
InChIInChI=1S/C18H27FO5/c1-6-18(5)23-16-15(12(7-10(2)3)22-17(16)24-18)20-9-13-11(4)8-14(19)21-13/h8,10,12,15-17H,6-7,9H2,1-5H3/t12-,15+,16-,17-,18?/m1/s1
InChIKeyXWLBWECKVJXGJG-FOZLQVMPSA-N
XLogP3.92
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-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-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597789) is (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3oc(F)cc3C)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is XWLBWECKVJXGJG-FOZLQVMPSA-N. The full InChI is InChI=1S/C18H27FO5/c1-6-18(5)23-16-15(12(7-10(2)3)22-17(16)24-18)20-9-13-11(4)8-14(19)21-13/h8,10,12,15-17H,6-7,9H2,1-5H3/t12-,15+,16-,17-,18?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 342.41 g/mol, XLogP of 3.92, 6 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-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).