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164251628 molecular structure
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12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

ChemBase ID: 195718
Molecular Formular: C27H22O3
Molecular Mass: 394.46178
Monoisotopic Mass: 394.15689456
SMILES and InChIs

SMILES:
c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1cc2c(cc1)cccc2
Canonical SMILES:
Cc1c2occ(c2cc2c1oc(=O)c1c2CCCCC1)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C27H22O3/c1-16-25-23(14-22-20-9-3-2-4-10-21(20)27(28)30-26(16)22)24(15-29-25)19-12-11-17-7-5-6-8-18(17)13-19/h5-8,11-15H,2-4,9-10H2,1H3
InChIKey:
OBHFIJRELPSBNT-UHFFFAOYSA-N

Cite this record

CBID:195718 http://www.chembase.cn/molecule-195718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
IUPAC Traditional name
12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
PubChem SID
164251628
PubChem CID
1799221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6575317  LogD (pH = 7.4) 6.6575317 
Log P 6.6575317  Molar Refractivity 117.6572 cm3
Polarizability 48.957985 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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