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165197-71-7 molecular structure
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(3aS,6S,7aR)-octahydro-1-benzofuran-3a,6-diol

ChemBase ID: 304406
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)(CCO2)O)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)OCC2)O
InChI:
InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7+,8-/m0/s1
InChIKey:
BMCMOTVWVYIGFM-RNJXMRFFSA-N

Cite this record

CBID:304406 http://www.chembase.cn/molecule-304406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6S,7aR)-octahydro-1-benzofuran-3a,6-diol
IUPAC Traditional name
(3aS,6S,7aR)-hexahydro-2H-1-benzofuran-3a,6-diol
Synonyms
Cleroindicin E
CAS Number
165197-71-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00582
Data Source Data ID Price
BioBioPha
BBP00582 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P -0.79839265  Molar Refractivity 39.8001 cm3
Polarizability 15.984067 Å3 Polar Surface Area 49.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.727241  H Acceptors
H Donor LogD (pH = 5.5) -0.79839265 
LogD (pH = 7.4) -0.7983929 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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