diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate

C17H22O7 — CID 101158839

IUPACdiethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@H](c1ccccc1)C1OCCO1
InChIInChI=1S/C17H22O7/c1-3-21-15(18)17(20,16(19)22-4-2)13(14-23-10-11-24-14)12-8-6-5-7-9-12/h5-9,13-14,20H,3-4,10-11H2,1-2H3/t13-/m1/s1
InChIKeyGMSOLOZUFLNPAV-CYBMUJFWSA-N
MW338.36 g/mol
LogP1.00
Rot. Bonds7

About diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate

diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate (PubChem CID 101158839) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate
PubChem CID101158839
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Namediethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@H](c1ccccc1)C1OCCO1
InChIInChI=1S/C17H22O7/c1-3-21-15(18)17(20,16(19)22-4-2)13(14-23-10-11-24-14)12-8-6-5-7-9-12/h5-9,13-14,20H,3-4,10-11H2,1-2H3/t13-/m1/s1
InChIKeyGMSOLOZUFLNPAV-CYBMUJFWSA-N
XLogP1.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(1,3-dioxolan-2-yl)ethyl] 2,2-diphenylacetate
CID 132941328
ethyl 2-hydroxy-4-methyl-3-phenyl-2-propylpentanoate
CID 83051907
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate (CID 101158839) is diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)[C@H](c1ccccc1)C1OCCO1.
What is the InChIKey of diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate?
The InChIKey is GMSOLOZUFLNPAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22O7/c1-3-21-15(18)17(20,16(19)22-4-2)13(14-23-10-11-24-14)12-8-6-5-7-9-12/h5-9,13-14,20H,3-4,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate?
diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate has a molecular weight of 338.36 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]-2-hydroxypropanedioate is sourced from PubChem (CID 101158839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).