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37112-31-5 molecular structure
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(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

ChemBase ID: 79708
Molecular Formular: C6H6O3
Molecular Mass: 126.11004
Monoisotopic Mass: 126.03169405
SMILES and InChIs

SMILES:
O1[C@H]2C(=O)C=C[C@H]1CO2
Canonical SMILES:
O=C1C=C[C@@H]2O[C@@H]1OC2
InChI:
InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2
InChIKey:
HITOXZPZGPXYHY-UHFFFAOYSA-N

Cite this record

CBID:79708 http://www.chembase.cn/molecule-79708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
IUPAC Traditional name
(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
Synonyms
Levoglucosenone
(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CAS Number
37112-31-5
MDL Number
MFCD00191664
PubChem SID
162044471
PubChem CID
12898919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22203 external link Add to cart Please log in.
Data Source Data ID
PubChem 12898919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.642475  H Acceptors
H Donor LogD (pH = 5.5) 0.55552113 
LogD (pH = 7.4) 0.55552113  Log P 0.55552113 
Molar Refractivity 30.1336 cm3 Polarizability 11.618892 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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