(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C21H25F3O5 — CID 162624677

IUPAC(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H25F3O5/c1-19(2)25-11-15(27-19)16-18-17(28-20(3,4)29-18)14(26-16)10-7-12-5-8-13(9-6-12)21(22,23)24/h5-10,14-18H,11H2,1-4H3/b10-7+/t14-,15-,16-,17-,18+/m1/s1
InChIKeyHMGBQDMUABAUOG-JCOHNVJFSA-N
MW414.42 g/mol
LogP4.16
Rot. Bonds3

About (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 162624677) has the molecular formula C21H25F3O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID162624677
Molecular FormulaC21H25F3O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H25F3O5/c1-19(2)25-11-15(27-19)16-18-17(28-20(3,4)29-18)14(26-16)10-7-12-5-8-13(9-6-12)21(22,23)24/h5-10,14-18H,11H2,1-4H3/b10-7+/t14-,15-,16-,17-,18+/m1/s1
InChIKeyHMGBQDMUABAUOG-JCOHNVJFSA-N
XLogP4.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

3-O-Benzyl-1,2:5,6-di-O-isopropylidene-alpha-D-glucofuranose
CID 97907
(3aR,4R,6aR)-4-[fluoro(phenylmethoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 21595947
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
CID 102116130
(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 135062663
(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane
CID 139180295
(3aS,4R,6R,6aR)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-6-((E)-4-fluorostyryl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole
CID 162624675
(3aS,4S,6R,6aS)-4-((Z)-2-([1,1'-biphenyl]-4-yl)-1-fluorovinyl)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole
CID 162624691
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10689204
(3AR,5R,6S,6aR)-6-(benzyloxy)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole
CID 11013543
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11022689
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11044535
(3aR,5R)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 164671261

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 162624677) is (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is HMGBQDMUABAUOG-JCOHNVJFSA-N. The full InChI is InChI=1S/C21H25F3O5/c1-19(2)25-11-15(27-19)16-18-17(28-20(3,4)29-18)14(26-16)10-7-12-5-8-13(9-6-12)21(22,23)24/h5-10,14-18H,11H2,1-4H3/b10-7+/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 414.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 162624677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).