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

C18H27FO5 — CID 18597791

IUPAC(3aR,5R,6S,6aR)-5-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CC)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C18H27FO5/c1-5-7-8-12-15(20-10-13-11(3)9-14(19)21-13)16-17(22-12)24-18(4,6-2)23-16/h9,12,15-17H,5-8,10H2,1-4H3/t12-,15+,16-,17-,18?/m1/s1
InChIKeyBLWLJENZEZOKHC-FOZLQVMPSA-N
MW342.41 g/mol
LogP4.07
Rot. Bonds7

About (3aR,5R,6S,6aR)-5-butyl-2-ethyl-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-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597791) has the molecular formula C18H27FO5 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-2-ethyl-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-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597791
Molecular FormulaC18H27FO5
Molecular Weight342.41 g/mol
Exact Mass342.18
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CC)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C18H27FO5/c1-5-7-8-12-15(20-10-13-11(3)9-14(19)21-13)16-17(22-12)24-18(4,6-2)23-16/h9,12,15-17H,5-8,10H2,1-4H3/t12-,15+,16-,17-,18?/m1/s1
InChIKeyBLWLJENZEZOKHC-FOZLQVMPSA-N
XLogP4.07
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-butyl-2-ethyl-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-butyl-2-ethyl-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-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597791) is (3aR,5R,6S,6aR)-5-butyl-2-ethyl-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-butyl-2-ethyl-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-butyl-2-ethyl-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]1O[C@@H]2OC(C)(CC)O[C@@H]2[C@H]1OCc1oc(F)cc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-2-ethyl-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is BLWLJENZEZOKHC-FOZLQVMPSA-N. The full InChI is InChI=1S/C18H27FO5/c1-5-7-8-12-15(20-10-13-11(3)9-14(19)21-13)16-17(22-12)24-18(4,6-2)23-16/h9,12,15-17H,5-8,10H2,1-4H3/t12-,15+,16-,17-,18?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-2-ethyl-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-butyl-2-ethyl-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 342.41 g/mol, XLogP of 4.07, 7 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-butyl-2-ethyl-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 18597791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).