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249916-07-2 molecular structure
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(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-2-one

ChemBase ID: 305098
Molecular Formular: C10H14O5
Molecular Mass: 214.21516
Monoisotopic Mass: 214.08412355
SMILES and InChIs

SMILES:
[C@H]12[C@H](CO)C(=C[C@@H]2OC(=O)[C@H]1CO)CO
Canonical SMILES:
OCC1=C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO
InChI:
InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1
InChIKey:
MOUZVDVFZGJOOS-XGEHTFHBSA-N

Cite this record

CBID:305098 http://www.chembase.cn/molecule-305098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-2-one
IUPAC Traditional name
(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3H,3aH,4H,6aH-cyclopenta[b]furan-2-one
Synonyms
Borreriagenin
CAS Number
249916-07-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01494
Data Source Data ID Price
BioBioPha
BBP01494 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.761605  H Acceptors
H Donor LogD (pH = 5.5) -2.063019 
LogD (pH = 7.4) -2.063019  Log P -2.063019 
Molar Refractivity 51.6891 cm3 Polarizability 20.200422 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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