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37031-30-4 molecular structure
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4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

ChemBase ID: 796557
Molecular Formular: C11H18O6
Molecular Mass: 246.25702
Monoisotopic Mass: 246.1103383
SMILES and InChIs

SMILES:
O1C(O[C@@H]([C@H]1C(=O)OCC)C(=O)OCC)(C)C
Canonical SMILES:
CCOC(=O)[C@H]1OC(O[C@@H]1C(=O)OCC)(C)C
InChI:
InChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKey:
MCNKHXZIPATURB-YUMQZZPRSA-N

Cite this record

CBID:796557 http://www.chembase.cn/molecule-796557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
IUPAC Traditional name
4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Synonyms
(4S,5S)-Diethyl 2,2-diMethyl-1,3-dioxolane-4,5-dicarboxylate
CAS Number
37031-30-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3359 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3359 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.87902874  LogD (pH = 7.4) 0.87902874 
Log P 0.87902874  Molar Refractivity 57.4558 cm3
Polarizability 23.3285 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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