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

C15H21FO6 — CID 18597755

IUPAC(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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]1OCc1occc1OC
InChIInChI=1S/C15H21FO6/c1-4-9-12(19-7-11-10(17-3)5-6-18-11)13-14(20-9)22-15(2,8-16)21-13/h5-6,9,12-14H,4,7-8H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyMKVGIKVNAXJJSJ-HDAFYBPJSA-N
MW316.33 g/mol
LogP2.41
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597755) has the molecular formula C15H21FO6 and a molecular weight of 316.33 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597755
Molecular FormulaC15H21FO6
Molecular Weight316.33 g/mol
Exact Mass316.13
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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]1OCc1occc1OC
InChIInChI=1S/C15H21FO6/c1-4-9-12(19-7-11-10(17-3)5-6-18-11)13-14(20-9)22-15(2,8-16)21-13/h5-6,9,12-14H,4,7-8H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyMKVGIKVNAXJJSJ-HDAFYBPJSA-N
XLogP2.41
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597753
(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
(3aR,5R,6S,6aR)-2,5-diethyl-6-[(2-methoxyphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825464
(3aR,5R,6S,6aR)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597849
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597766
(3aR,5R,6S,6aR)-6-[(2-fluorofuran-3-yl)methoxy]-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597871
(3aR,5R,6S,6aR)-6-[(2,6-dimethylphenyl)methoxy]-5-ethyl-2-methyl-2-propan-2-yl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825426
(3aR,5R,6S,6aR)-5-ethyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 18597827
(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 54442109
(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825461
(3-methoxyfuran-2-yl)methanethiol
CID 91874217
(3aR,5R,6S,6aR)-2-butyl-6-[(2-methoxyphenyl)methoxy]-5-(2-methylpropyl)-2-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825486

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597755) is (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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-[(3-methoxyfuran-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-[(3-methoxyfuran-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]1OCc1occc1OC.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is MKVGIKVNAXJJSJ-HDAFYBPJSA-N. The full InChI is InChI=1S/C15H21FO6/c1-4-9-12(19-7-11-10(17-3)5-6-18-11)13-14(20-9)22-15(2,8-16)21-13/h5-6,9,12-14H,4,7-8H2,1-3H3/t9-,12+,13-,14-,15?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-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-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 316.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).