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88941-22-4 molecular structure
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(1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

ChemBase ID: 147956
Molecular Formular: C10H14O5
Molecular Mass: 214.21516
Monoisotopic Mass: 214.08412355
SMILES and InChIs

SMILES:
C[C@@]12CC[C@@](O1)([C@@H]([C@@H]2C(=O)O)C(=O)O)C
Canonical SMILES:
OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(O[C@]1(C)CC2)C
InChI:
InChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
InChIKey:
LOIACBOKCRBDOQ-XCVPVQRUSA-N

Cite this record

CBID:147956 http://www.chembase.cn/molecule-147956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
IUPAC Traditional name
(1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Synonyms
endo-Dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
内-二甲基7-氧杂二环[2.2.1]庚烷-2,3-二羧酸酯
CAS Number
88941-22-4
PubChem SID
162242137
PubChem CID
21154327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
347639 external link Add to cart Please log in.
Data Source Data ID
PubChem 21154327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7248597  H Acceptors
H Donor LogD (pH = 5.5) -1.5906212 
LogD (pH = 7.4) -4.574018  Log P 0.3741358 
Molar Refractivity 48.8831 cm3 Polarizability 19.585539 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C10H14O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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