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919769-83-8 molecular structure
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(4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-octahydrocyclopenta[c]pyran-3-one

ChemBase ID: 305760
Molecular Formular: C9H14O5
Molecular Mass: 202.20446
Monoisotopic Mass: 202.08412355
SMILES and InChIs

SMILES:
[C@@]12([C@H](COC(=O)C1)[C@](C[C@H]2O)(O)C)O
Canonical SMILES:
O=C1OC[C@H]2[C@](C1)(O)[C@H](O)C[C@]2(C)O
InChI:
InChI=1S/C9H14O5/c1-8(12)2-6(10)9(13)3-7(11)14-4-5(8)9/h5-6,10,12-13H,2-4H2,1H3/t5-,6-,8+,9+/m1/s1
InChIKey:
FQOXWSFMKSXFDD-YGBUUZGLSA-N

Cite this record

CBID:305760 http://www.chembase.cn/molecule-305760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-octahydrocyclopenta[c]pyran-3-one
IUPAC Traditional name
(4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-tetrahydro-1H-cyclopenta[c]pyran-3-one
Synonyms
Buergerinin B
CAS Number
919769-83-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02354
Data Source Data ID Price
BioBioPha
BBP02354 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.097762  H Acceptors
H Donor LogD (pH = 5.5) -1.8835487 
LogD (pH = 7.4) -1.8835496  Log P -1.8835487 
Molar Refractivity 45.4222 cm3 Polarizability 18.636837 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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