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27270-89-9 molecular structure
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(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

ChemBase ID: 305927
Molecular Formular: C7H6O4
Molecular Mass: 154.12014
Monoisotopic Mass: 154.02660867
SMILES and InChIs

SMILES:
[C@H]12[C@H](C(=O)C(=CC1=O)CO)O2
Canonical SMILES:
OCC1=CC(=O)[C@@H]2[C@H](C1=O)O2
InChI:
InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1
InChIKey:
PLELZLHJHUZIGY-RQJHMYQMSA-N

Cite this record

CBID:305927 http://www.chembase.cn/molecule-305927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
IUPAC Traditional name
(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
Synonyms
Phyllostine
CAS Number
27270-89-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02581
Data Source Data ID Price
BioBioPha
BBP02581 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.885414  H Acceptors
H Donor LogD (pH = 5.5) -0.48728883 
LogD (pH = 7.4) -0.48728886  Log P -0.48728883 
Molar Refractivity 35.2569 cm3 Polarizability 13.530125 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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