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116279-89-1 molecular structure
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15,15-diethyl (1s,8s)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,15-dicarboxylate

ChemBase ID: 137387
Molecular Formular: C22H22O4
Molecular Mass: 350.40768
Monoisotopic Mass: 350.15180918
SMILES and InChIs

SMILES:
CCOC(=O)C1([C@H]2c3c(cccc3)[C@@H](C1)c1c2cccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1(C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)C(=O)OCC
InChI:
InChI=1S/C22H22O4/c1-3-25-20(23)22(21(24)26-4-2)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3/t18-,19+
InChIKey:
YWOSXUDEAJOMAE-KDURUIRLSA-N

Cite this record

CBID:137387 http://www.chembase.cn/molecule-137387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15,15-diethyl (1s,8s)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,15-dicarboxylate
IUPAC Traditional name
15,15-diethyl (1s,8s)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,15-dicarboxylate
Synonyms
Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,11-dicarboxylate
9,10-二氢-9,10-乙基桥蒽-11,11-二羧酸二乙酯
CAS Number
116279-89-1
MDL Number
MFCD00075364
PubChem SID
162231650
PubChem CID
3485889

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3485889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.269756  LogD (pH = 7.4) 4.269756 
Log P 4.269756  Molar Refractivity 98.2629 cm3
Polarizability 38.397842 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C22H22O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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