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4253-24-1 molecular structure
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4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

ChemBase ID: 128250
Molecular Formular: C12O9
Molecular Mass: 288.123
Monoisotopic Mass: 287.95423158
SMILES and InChIs

SMILES:
O=c1oc(=O)c2c3c(c4c(c12)c(=O)oc4=O)c(=O)oc3=O
Canonical SMILES:
O=c1oc(=O)c2c1c1c(=O)oc(=O)c1c1c2c(=O)oc1=O
InChI:
InChI=1S/C12O9/c13-7-1-2(8(14)19-7)4-6(12(18)21-11(4)17)5-3(1)9(15)20-10(5)16
InChIKey:
NNYHMCFMPHPHOQ-UHFFFAOYSA-N

Cite this record

CBID:128250 http://www.chembase.cn/molecule-128250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
IUPAC Traditional name
4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
Synonyms
Mellitic anhydride
CAS Number
4253-24-1
PubChem SID
162222559
PubChem CID
255291
Chemspider ID
223826
Wikipedia Title
Mellitic_anhydride

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3212593  LogD (pH = 7.4) 0.3212593 
Log P 0.3212593  Molar Refractivity 59.979 cm3
Polarizability 22.112366 Å3 Polar Surface Area 130.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Safety Statements
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DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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