[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate

C20H22O7 — CID 11234178

IUPAC[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate
SMILESC=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C20H22O7/c1-5-14(13-9-7-6-8-10-13)20(26-12(2)21)17(22)16(25-18(20)23)15-11-24-19(3,4)27-15/h5-10,14-16H,1,11H2,2-4H3/t14-,15+,16-,20+/m1/s1
InChIKeyAXIUNHDBMQMCHI-ASKKUZCQSA-N
MW374.39 g/mol
LogP1.90
Rot. Bonds5

About [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate

[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate (PubChem CID 11234178) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate
PubChem CID11234178
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate
SMILESC=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C20H22O7/c1-5-14(13-9-7-6-8-10-13)20(26-12(2)21)17(22)16(25-18(20)23)15-11-24-19(3,4)27-15/h5-10,14-16H,1,11H2,2-4H3/t14-,15+,16-,20+/m1/s1
InChIKeyAXIUNHDBMQMCHI-ASKKUZCQSA-N
XLogP1.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate 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

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione
CID 10404497
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(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
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 56986144
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate (CID 11234178) is [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate is C=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate?
The InChIKey is AXIUNHDBMQMCHI-ASKKUZCQSA-N. The full InChI is InChI=1S/C20H22O7/c1-5-14(13-9-7-6-8-10-13)20(26-12(2)21)17(22)16(25-18(20)23)15-11-24-19(3,4)27-15/h5-10,14-16H,1,11H2,2-4H3/t14-,15+,16-,20+/m1/s1.
What are the key properties of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate?
[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate has a molecular weight of 374.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11234178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).