Home > Compound List > Compound details
164256102 molecular structure
click picture or here to close

1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

ChemBase ID: 200192
Molecular Formular: C23H25NO6
Molecular Mass: 411.4477
Monoisotopic Mass: 411.16818753
SMILES and InChIs

SMILES:
c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc(c1C)C)c2C
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
InChI:
InChI=1S/C23H25NO6/c1-11-14(4)29-20-13(3)21-17(9-16(11)20)12(2)18(23(28)30-21)10-19(25)24-7-5-15(6-8-24)22(26)27/h9,15H,5-8,10H2,1-4H3,(H,26,27)
InChIKey:
ORNLFLKKVARRMQ-UHFFFAOYSA-N

Cite this record

CBID:200192 http://www.chembase.cn/molecule-200192.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
PubChem SID
164256102
PubChem CID
1805369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.833138  H Acceptors
H Donor LogD (pH = 5.5) 1.0314777 
LogD (pH = 7.4) -0.5451734  Log P 2.7016792 
Molar Refractivity 110.5248 cm3 Polarizability 42.952843 Å3
Polar Surface Area 97.05 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle