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

C16H22F2O5 — CID 18597757

IUPAC(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C16H22F2O5/c1-4-5-10-13(19-7-11-9(2)6-12(18)20-11)14-15(21-10)23-16(3,8-17)22-14/h6,10,13-15H,4-5,7-8H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1
InChIKeyIWWNJUHOPIWAJA-UQNYZGSNSA-N
MW332.34 g/mol
LogP3.24
Rot. Bonds6

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

(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597757) has the molecular formula C16H22F2O5 and a molecular weight of 332.34 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597757
Molecular FormulaC16H22F2O5
Molecular Weight332.34 g/mol
Exact Mass332.14
IUPAC Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C
InChIInChI=1S/C16H22F2O5/c1-4-5-10-13(19-7-11-9(2)6-12(18)20-11)14-15(21-10)23-16(3,8-17)22-14/h6,10,13-15H,4-5,7-8H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1
InChIKeyIWWNJUHOPIWAJA-UQNYZGSNSA-N
XLogP3.24
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597757) is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1oc(F)cc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is IWWNJUHOPIWAJA-UQNYZGSNSA-N. The full InChI is InChI=1S/C16H22F2O5/c1-4-5-10-13(19-7-11-9(2)6-12(18)20-11)14-15(21-10)23-16(3,8-17)22-14/h6,10,13-15H,4-5,7-8H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 332.34 g/mol, XLogP of 3.24, 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-(fluoromethyl)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).