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216374-59-3 molecular structure
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7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

ChemBase ID: 159679
Molecular Formular: C19H14O6
Molecular Mass: 338.31086
Monoisotopic Mass: 338.07903817
SMILES and InChIs

SMILES:
c1(=O)c2c3c4c(o1)c(cc(c4c(=O)oc3c(cc2)OC)CC=C)OC
Canonical SMILES:
C=CCc1cc(OC)c2c3c1c(=O)oc1c3c(c(=O)o2)ccc1OC
InChI:
InChI=1S/C19H14O6/c1-4-5-9-8-12(23-3)17-15-13(9)19(21)25-16-11(22-2)7-6-10(14(15)16)18(20)24-17/h4,6-8H,1,5H2,2-3H3
InChIKey:
PIHIBRXZERHUOE-UHFFFAOYSA-N

Cite this record

CBID:159679 http://www.chembase.cn/molecule-159679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
IUPAC Traditional name
7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Synonyms
3,8-Dimethoxy-1-(2-propenyl)-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
1-Allyl-catellagic Acid Diethyl Ether
CAS Number
216374-59-3
PubChem SID
162253814
PubChem CID
10688373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A549680 external link Add to cart
PubChem 10688373 external link
Data Source Data ID Price
TRC
A549680 external link Add to cart Please log in.
Data Source Data ID
PubChem 10688373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.013412  LogD (pH = 7.4) 3.013412 
Log P 3.013412  Molar Refractivity 89.8977 cm3
Polarizability 35.27121 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A549680 external link
Taspine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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