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

C16H22ClFO5 — CID 18597743

IUPAC(3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccoc1Cl
InChIInChI=1S/C16H22ClFO5/c1-3-4-5-11-12(20-8-10-6-7-19-14(10)17)13-15(21-11)23-16(2,9-18)22-13/h6-7,11-13,15H,3-5,8-9H2,1-2H3/t11-,12+,13-,15-,16?/m1/s1
InChIKeyLKRJTHMABFMFFT-FETWPZQLSA-N
MW348.80 g/mol
LogP3.83
Rot. Bonds7

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

(3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597743) has the molecular formula C16H22ClFO5 and a molecular weight of 348.80 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-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-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597743
Molecular FormulaC16H22ClFO5
Molecular Weight348.80 g/mol
Exact Mass348.11
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccoc1Cl
InChIInChI=1S/C16H22ClFO5/c1-3-4-5-11-12(20-8-10-6-7-19-14(10)17)13-15(21-11)23-16(2,9-18)22-13/h6-7,11-13,15H,3-5,8-9H2,1-2H3/t11-,12+,13-,15-,16?/m1/s1
InChIKeyLKRJTHMABFMFFT-FETWPZQLSA-N
XLogP3.83
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-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-butyl-6-[(2-chlorofuran-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-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597743) is (3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-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-butyl-6-[(2-chlorofuran-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-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccoc1Cl.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is LKRJTHMABFMFFT-FETWPZQLSA-N. The full InChI is InChI=1S/C16H22ClFO5/c1-3-4-5-11-12(20-8-10-6-7-19-14(10)17)13-15(21-11)23-16(2,9-18)22-13/h6-7,11-13,15H,3-5,8-9H2,1-2H3/t11-,12+,13-,15-,16?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-butyl-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 348.80 g/mol, XLogP of 3.83, 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-6-[(2-chlorofuran-3-yl)methoxy]-2-(fluoromethyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).