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164280703 molecular structure
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6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

ChemBase ID: 224793
Molecular Formular: C25H31NO4
Molecular Mass: 409.51794
Monoisotopic Mass: 409.22530848
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)N1CCCC1
Canonical SMILES:
O=C(N1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
InChI:
InChI=1S/C25H31NO4/c1-17-19(7-8-23(27)26-13-5-6-14-26)24(28)29-22-16-21-18(15-20(17)22)9-12-25(30-21)10-3-2-4-11-25/h15-16H,2-14H2,1H3
InChIKey:
RRTGDWSPUPAOFL-UHFFFAOYSA-N

Cite this record

CBID:224793 http://www.chembase.cn/molecule-224793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
IUPAC Traditional name
6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
PubChem SID
164280703
PubChem CID
52905320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1432314  LogD (pH = 7.4) 4.1432323 
Log P 4.1432323  Molar Refractivity 115.4893 cm3
Polarizability 44.78364 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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