3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile

C17H17NO5 — CID 132579709

IUPAC3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile
SMILESCOC1=C(c2cccc(C#N)c2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H17NO5/c1-17(2)21-9-12(23-17)14-15(20-3)13(16(19)22-14)11-6-4-5-10(7-11)8-18/h4-7,12,14H,9H2,1-3H3/t12-,14+/m0/s1
InChIKeySPMGUMRRPNYTIM-GXTWGEPZSA-N
MW315.33 g/mol
LogP1.99
Rot. Bonds3

About 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile

3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile (PubChem CID 132579709) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile
PubChem CID132579709
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile
SMILESCOC1=C(c2cccc(C#N)c2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H17NO5/c1-17(2)21-9-12(23-17)14-15(20-3)13(16(19)22-14)11-6-4-5-10(7-11)8-18/h4-7,12,14H,9H2,1-3H3/t12-,14+/m0/s1
InChIKeySPMGUMRRPNYTIM-GXTWGEPZSA-N
XLogP1.99
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
CID 117291540
3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile
CID 142654741
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
CID 28951440
[(2R)-4-acetyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl]oxymethyl acetate
CID 132565115
3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
CID 67174400
[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
CID 101385864
[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 118268448
4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
CID 70814539
3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
CID 155514759

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile?
The IUPAC name of 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile (CID 132579709) is 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile.
What is the SMILES notation for 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile?
The canonical SMILES for 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile is COC1=C(c2cccc(C#N)c2)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile?
The InChIKey is SPMGUMRRPNYTIM-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H17NO5/c1-17(2)21-9-12(23-17)14-15(20-3)13(16(19)22-14)11-6-4-5-10(7-11)8-18/h4-7,12,14H,9H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile?
3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile has a molecular weight of 315.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile is sourced from PubChem (CID 132579709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).