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32251-35-7 molecular structure
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1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone

ChemBase ID: 85549
Molecular Formular: C14H12O6
Molecular Mass: 276.24148
Monoisotopic Mass: 276.0633881
SMILES and InChIs

SMILES:
O1C(=O)C2C3(C4C(C(=O)OC4=O)C(C2C1=O)C(=C3)C)C
Canonical SMILES:
CC1=CC2(C)C3C(C1C1C2C(=O)OC1=O)C(=O)OC3=O
InChI:
InChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3
InChIKey:
VPEBWHJXHKKKRE-UHFFFAOYSA-N

Cite this record

CBID:85549 http://www.chembase.cn/molecule-85549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone
IUPAC Traditional name
1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone
Synonyms
1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-3,5,9,11-tetraone
CAS Number
32251-35-7
MDL Number
MFCD00052289
PubChem SID
162072665
PubChem CID
2795429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28546 external link Add to cart Please log in.
Data Source Data ID
PubChem 2795429 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.11853309  LogD (pH = 7.4) 0.11853309 
Log P 0.11853309  Molar Refractivity 63.3235 cm3
Polarizability 25.220484 Å3 Polar Surface Area 86.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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