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1390-72-3 molecular structure
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(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl 4-hydroxybenzoate

ChemBase ID: 305255
Molecular Formular: C16H18O7
Molecular Mass: 322.30992
Monoisotopic Mass: 322.10525292
SMILES and InChIs

SMILES:
[C@H]12[C@@H]3[C@H](O[C@@H](C1)O)OC[C@@]3(C[C@H]2OC(=O)c1ccc(cc1)O)O
Canonical SMILES:
O[C@H]1O[C@@H]2OC[C@]3([C@@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)C3)O
InChI:
InChI=1S/C16H18O7/c17-9-3-1-8(2-4-9)14(19)22-11-6-16(20)7-21-15-13(16)10(11)5-12(18)23-15/h1-4,10-13,15,17-18,20H,5-7H2/t10-,11+,12-,13+,15-,16+/m0/s1
InChIKey:
ZGEFAWWFLHUTII-ZNOBHYIQSA-N

Cite this record

CBID:305255 http://www.chembase.cn/molecule-305255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl 4-hydroxybenzoate
IUPAC Traditional name
(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl 4-hydroxybenzoate
Synonyms
Catalpin
CAS Number
1390-72-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01701
Data Source Data ID Price
BioBioPha
BBP01701 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4965315  H Acceptors
H Donor LogD (pH = 5.5) 0.61572224 
LogD (pH = 7.4) 0.5829417  Log P 0.6161568 
Molar Refractivity 76.5312 cm3 Polarizability 30.670866 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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