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164266201 molecular structure
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6'-methyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

ChemBase ID: 210291
Molecular Formular: C18H20O3
Molecular Mass: 284.3496
Monoisotopic Mass: 284.1412445
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)C)cc1c(c2)OC2(CC1)CCCCC2
Canonical SMILES:
O=c1cc(C)c2c(o1)cc1c(c2)CCC2(O1)CCCCC2
InChI:
InChI=1S/C18H20O3/c1-12-9-17(19)20-16-11-15-13(10-14(12)16)5-8-18(21-15)6-3-2-4-7-18/h9-11H,2-8H2,1H3
InChIKey:
IQOGKXXIRTXCLK-UHFFFAOYSA-N

Cite this record

CBID:210291 http://www.chembase.cn/molecule-210291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6'-methyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
IUPAC Traditional name
6'-methyl-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
PubChem SID
164266201
PubChem CID
1791039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1791039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1325793  LogD (pH = 7.4) 4.1325793 
Log P 4.1325793  Molar Refractivity 81.1082 cm3
Polarizability 31.409235 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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