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607-80-7 molecular structure
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5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

ChemBase ID: 129447
Molecular Formular: C20H18O6
Molecular Mass: 354.35332
Monoisotopic Mass: 354.1103383
SMILES and InChIs

SMILES:
C1C2C(COC2c2cc3c(cc2)OCO3)C(O1)c1cc2c(cc1)OCO2
Canonical SMILES:
C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
InChIKey:
PEYUIKBAABKQKQ-UHFFFAOYSA-N

Cite this record

CBID:129447 http://www.chembase.cn/molecule-129447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
IUPAC Traditional name
sesamin
Synonyms
Sesamin
Sesamin
CAS Number
607-80-7
PubChem SID
162223741
PubChem CID
5204
CHEMBL
252915
KEGG ID
C10882
Wikipedia Title
Sesamin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia Sesamin external link
PubChem 5204 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4466996  LogD (pH = 7.4) 2.4466996 
Log P 2.4466996  Molar Refractivity 89.7458 cm3
Polarizability 35.8571 Å3 Polar Surface Area 55.38 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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INTERNET

INTERNET

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