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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
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ChemBase ID:
137387
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Molecular Formular:
C22H22O4
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Molecular Mass:
350.40768
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Monoisotopic Mass:
350.15180918
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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
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Cite this record
CBID:137387 http://www.chembase.cn/molecule-137387.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,11-dicarboxylate
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9,10-二氢-9,10-乙基桥蒽-11,11-二羧酸二乙酯
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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4.269756
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LogD (pH = 7.4)
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4.269756
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Log P
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4.269756
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Molar Refractivity
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98.2629 cm3
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Polarizability
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38.397842 Å3
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Polar Surface Area
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52.6 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent