(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

C20H25FO6 — CID 135062663

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H]3COC(C)(C)O3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C20H25FO6/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-9-12-5-7-13(21)8-6-12/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15-,16-,17+,18+/m0/s1
InChIKeyFRZGHAXMWBHTFE-LJYHVTKMSA-N
MW380.41 g/mol
LogP3.21
Rot. Bonds4

About (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

(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 (PubChem CID 135062663) has the molecular formula C20H25FO6 and a molecular weight of 380.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135062663
Molecular FormulaC20H25FO6
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H]3COC(C)(C)O3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C20H25FO6/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-9-12-5-7-13(21)8-6-12/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15-,16-,17+,18+/m0/s1
InChIKeyFRZGHAXMWBHTFE-LJYHVTKMSA-N
XLogP3.21
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

3-O-Benzyl-1,2:5,6-di-O-isopropylidene-alpha-D-glucofuranose
CID 97907
(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135062672
[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate
CID 162418021
(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,4R,6R,6aR)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-((E)-4-(trifluoromethyl)styryl)tetrahydrofuro[3,4-d][1,3]dioxole
CID 162624677
(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
5-(2,2-Dimethyl-[1,3]dioxolan-4-yl)-2,2-dimethyl-6-phenyl-tetrahydro-furo[2,3-d][1,3]dioxole
CID 383338
(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825394
(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825395
(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
(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825404

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@@H]([C@@H]3COC(C)(C)O3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is FRZGHAXMWBHTFE-LJYHVTKMSA-N. The full InChI is InChI=1S/C20H25FO6/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-9-12-5-7-13(21)8-6-12/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15-,16-,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135062663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).