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123251-09-2 molecular structure
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(4S)-4-methoxy-2H,4H,6H-furo[3,2-c]pyran-2-one

ChemBase ID: 176171
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

SMILES:
O1CC=C2C(=CC(=O)O2)[C@H]1OC
Canonical SMILES:
CO[C@H]1OCC=C2C1=CC(=O)O2
InChI:
InChI=1S/C8H8O4/c1-10-8-5-4-7(9)12-6(5)2-3-11-8/h2,4,8H,3H2,1H3/t8-/m0/s1
InChIKey:
VPGCSEQPAOOVGQ-QMMMGPOBSA-N

Cite this record

CBID:176171 http://www.chembase.cn/molecule-176171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-methoxy-2H,4H,6H-furo[3,2-c]pyran-2-one
IUPAC Traditional name
(4S)-4-methoxy-4H,6H-furo[3,2-c]pyran-2-one
Synonyms
(S)-4-Methoxy-4H-furo[3,2-c]pyran-2(6H)-one
(S)-O-Methyl Patulin
(S)-Patulin Methyl Ether
CAS Number
123251-09-2
PubChem SID
164232081
PubChem CID
14356658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P206510 external link Add to cart
PubChem 14356658 external link
Data Source Data ID Price
TRC
P206510 external link Add to cart Please log in.
Data Source Data ID
PubChem 14356658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.9988  H Acceptors
H Donor LogD (pH = 5.5) 0.2658815 
LogD (pH = 7.4) 0.2658815  Log P 0.2658815 
Molar Refractivity 41.786 cm3 Polarizability 15.759291 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>65°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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