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13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,15,18-pentaen-17-one
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ChemBase ID:
126438
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Molecular Formular:
C20H18O6
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Molecular Mass:
354.35332
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Monoisotopic Mass:
354.1103383
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SMILES and InChIs
SMILES:
CC1C=C2C3C(C1C)c1cc4c(cc1OC13C(=CC2=O)OCO1)OCO4
Canonical SMILES:
CC1C=C2C(=O)C=C3C4(C2C(C1C)c1cc2OCOc2cc1O4)OCO3
InChI:
InChI=1S/C20H18O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h3-6,9-10,18-19H,7-8H2,1-2H3
InChIKey:
WTXORUUTAZJKSN-UHFFFAOYSA-N
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Cite this record
CBID:126438 http://www.chembase.cn/molecule-126438.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,15,18-pentaen-17-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.18990447
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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0.97506803
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LogD (pH = 7.4)
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0.97476584
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Log P
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3.1376138
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Molar Refractivity
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91.6453 cm3
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Polarizability
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35.445713 Å3
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Polar Surface Area
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63.22 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent