2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one

C24H27FN2O7S — CID 134998178

IUPAC2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N1OC(=O)N(c3ccc(F)cc3)C1c1cccs1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H27FN2O7S/c1-23(2)29-12-15(31-23)17-18-19(33-24(3,4)32-18)21(30-17)27-20(16-6-5-11-35-16)26(22(28)34-27)14-9-7-13(25)8-10-14/h5-11,15,17-21H,12H2,1-4H3/t15-,17-,18+,19+,20?,21-/m1/s1
InChIKeyOFJHRQOZTXBVFR-IQVDKGEGSA-N
MW506.55 g/mol
LogP4.16
Rot. Bonds4

About 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one

2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one (PubChem CID 134998178) has the molecular formula C24H27FN2O7S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one
PubChem CID134998178
Molecular FormulaC24H27FN2O7S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N1OC(=O)N(c3ccc(F)cc3)C1c1cccs1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H27FN2O7S/c1-23(2)29-12-15(31-23)17-18-19(33-24(3,4)32-18)21(30-17)27-20(16-6-5-11-35-16)26(22(28)34-27)14-9-7-13(25)8-10-14/h5-11,15,17-21H,12H2,1-4H3/t15-,17-,18+,19+,20?,21-/m1/s1
InChIKeyOFJHRQOZTXBVFR-IQVDKGEGSA-N
XLogP4.16
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one with MolForge

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Related Compounds

2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
CID 10244821
1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione
CID 25117928
methyl (3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3,5-dimethyl-1,2-oxazolidine-5-carboxylate
CID 101281787
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate
CID 155934404
(2S)-3-(4-fluorophenyl)-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9007376
(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
CID 135018661
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide
CID 69123361
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(2,4-difluorophenyl)acetamide
CID 69270489
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one (CID 134998178) is 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](N1OC(=O)N(c3ccc(F)cc3)C1c1cccs1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one?
The InChIKey is OFJHRQOZTXBVFR-IQVDKGEGSA-N. The full InChI is InChI=1S/C24H27FN2O7S/c1-23(2)29-12-15(31-23)17-18-19(33-24(3,4)32-18)21(30-17)27-20(16-6-5-11-35-16)26(22(28)34-27)14-9-7-13(25)8-10-14/h5-11,15,17-21H,12H2,1-4H3/t15-,17-,18+,19+,20?,21-/m1/s1.
What are the key properties of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one?
2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one has a molecular weight of 506.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-3-thiophen-2-yl-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134998178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).