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26430-30-8 molecular structure
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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

ChemBase ID: 126438
Molecular Formular: C20H18O6
Molecular Mass: 354.35332
Monoisotopic Mass: 354.1103383
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

Cite this record

CBID:126438 http://www.chembase.cn/molecule-126438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
carpanone
Synonyms
Cupanone
Carpanone
CAS Number
26430-30-8
PubChem SID
162220772
PubChem CID
291296
Chemspider ID
21864720
Wikipedia Title
Carpanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.18990447  H Acceptors
H Donor LogD (pH = 5.5) 0.97506803 
LogD (pH = 7.4) 0.97476584  Log P 3.1376138 
Molar Refractivity 91.6453 cm3 Polarizability 35.445713 Å3
Polar Surface Area 63.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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