diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate

C13H20O8 — CID 11623638

IUPACdiethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C13H20O8/c1-5-18-10(15)13(17,11(16)19-6-2)9-8(14)7-20-12(3,4)21-9/h9,17H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyNUERNFKAGZFLEY-SECBINFHSA-N
MW304.30 g/mol
LogP-0.44
Rot. Bonds5

About diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate

diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate (PubChem CID 11623638) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
PubChem CID11623638
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Namediethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C13H20O8/c1-5-18-10(15)13(17,11(16)19-6-2)9-8(14)7-20-12(3,4)21-9/h9,17H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyNUERNFKAGZFLEY-SECBINFHSA-N
XLogP-0.44
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 15305833
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
CID 121003845
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate
CID 15305835
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
diethyl 2-hydroxy-2-[(2R)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
CID 7189074
diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
CID 7189073
S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
CID 56958322
ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate
CID 134230459
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
CID 69136594

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate (CID 11623638) is diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate?
The InChIKey is NUERNFKAGZFLEY-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O8/c1-5-18-10(15)13(17,11(16)19-6-2)9-8(14)7-20-12(3,4)21-9/h9,17H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate?
diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate has a molecular weight of 304.30 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate is sourced from PubChem (CID 11623638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).