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3031-98-9 molecular structure
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methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

ChemBase ID: 287329
Molecular Formular: C7H12O7
Molecular Mass: 208.16598
Monoisotopic Mass: 208.05830272
SMILES and InChIs

SMILES:
O=C(OC)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
Canonical SMILES:
COC(=O)C(=O)[C@H]([C@@H]([C@H](CO)O)O)O
InChI:
InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKey:
KPHIBLNUVRGOGU-LMVFSUKVSA-N

Cite this record

CBID:287329 http://www.chembase.cn/molecule-287329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
IUPAC Traditional name
methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
Synonyms
(3S,4R,5S)-Methyl 3,4,5,6-tetrahydroxy-2-oxohexanoate
CAS Number
3031-98-9
MDL Number
MFCD00021987
PubChem SID
180672860
PubChem CID
200979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD138317 Please log in.
Data Source Data ID
PubChem 200979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.631975  H Acceptors
H Donor LogD (pH = 5.5) -2.1112823 
LogD (pH = 7.4) -2.1356828  Log P -2.1109624 
Molar Refractivity 42.4236 cm3 Polarizability 17.306831 Å3
Polar Surface Area 124.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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