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50656-77-4 molecular structure
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6-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole

ChemBase ID: 304585
Molecular Formular: C24H32O7
Molecular Mass: 432.50668
Monoisotopic Mass: 432.21480336
SMILES and InChIs

SMILES:
c12c(c(cc(c1)C[C@@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)COC)OC)OCO2
Canonical SMILES:
COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1cc(OC)c2c(c1)OCO2
InChI:
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m1/s1
InChIKey:
RCFGIEPQSDGMJJ-RTBURBONSA-N

Cite this record

CBID:304585 http://www.chembase.cn/molecule-304585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole
IUPAC Traditional name
6-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole
Synonyms
Niranthin
CAS Number
50656-77-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00801
Data Source Data ID Price
BioBioPha
BBP00801 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.691807  LogD (pH = 7.4) 3.691807 
Log P 3.691807  Molar Refractivity 117.0577 cm3
Polarizability 45.924267 Å3 Polar Surface Area 64.61 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Solid expand Show data source
Purity
96.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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