(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C22H31FO6 — CID 22825403

IUPAC(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1
InChIInChI=1S/C22H31FO6/c1-6-21(4)25-12-16(27-21)17-18(19-20(26-17)29-22(5,7-2)28-19)24-11-14-9-8-13(3)10-15(14)23/h8-10,16-20H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21?,22?/m1/s1
InChIKeyWEBMOOWFBYGGMN-YWRAFOKMSA-N
MW410.48 g/mol
LogP3.83
Rot. Bonds6

About (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825403) has the molecular formula C22H31FO6 and a molecular weight of 410.48 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825403
Molecular FormulaC22H31FO6
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1
InChIInChI=1S/C22H31FO6/c1-6-21(4)25-12-16(27-21)17-18(19-20(26-17)29-22(5,7-2)28-19)24-11-14-9-8-13(3)10-15(14)23/h8-10,16-20H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21?,22?/m1/s1
InChIKeyWEBMOOWFBYGGMN-YWRAFOKMSA-N
XLogP3.83
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)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)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825403) is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WEBMOOWFBYGGMN-YWRAFOKMSA-N. The full InChI is InChI=1S/C22H31FO6/c1-6-21(4)25-12-16(27-21)17-18(19-20(26-17)29-22(5,7-2)28-19)24-11-14-9-8-13(3)10-15(14)23/h8-10,16-20H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,20-,21?,22?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 410.48 g/mol, XLogP of 3.83, 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)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluoro-4-methylphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).