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1076199-12-6 molecular structure
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2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane

ChemBase ID: 162293
Molecular Formular: C30H42O12
Molecular Mass: 594.64728
Monoisotopic Mass: 594.26762678
SMILES and InChIs

SMILES:
c1c(cc(c(c1OCOCC)C(=O)C1C(c2cc(c(cc2)OCOCC)OCOCC)O1)OCOCC)OCOCC
Canonical SMILES:
CCOCOc1cc(OCOCC)c(c(c1)OCOCC)C(=O)C1OC1c1ccc(c(c1)OCOCC)OCOCC
InChI:
InChI=1S/C30H42O12/c1-6-32-16-37-22-14-25(40-19-35-9-4)27(26(15-22)41-20-36-10-5)28(31)30-29(42-30)21-11-12-23(38-17-33-7-2)24(13-21)39-18-34-8-3/h11-15,29-30H,6-10,16-20H2,1-5H3
InChIKey:
WRWKJNHZPLBAPY-UHFFFAOYSA-N

Cite this record

CBID:162293 http://www.chembase.cn/molecule-162293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane
IUPAC Traditional name
2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane
Synonyms
[3-[3,4-Bis(ethoxymethoxy)phenyl]-2-oxiranyl][2,4,6-tris(ethoxymethoxy)phenyl]methanone
[3-[3,4-Bis(ethoxymethoxy)phenyl]oxiranyl][2,4,6-tris(ethoxymethoxy)phenyl]methanone
CAS Number
1076199-12-6
PubChem SID
162256428
PubChem CID
46780831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B433700 external link Add to cart
PubChem 46780831 external link
Data Source Data ID Price
TRC
B433700 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.973608  H Acceptors 12 
H Donor LogD (pH = 5.5) 4.492754 
LogD (pH = 7.4) 4.492754  Log P 4.492754 
Molar Refractivity 150.2973 cm3 Polarizability 60.045734 Å3
Polar Surface Area 121.9 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B433700 external link
An intermediate for the preparation of (+/-)-Taxifolin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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