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80030-25-7 molecular structure
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(1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane-7,9-diol

ChemBase ID: 166907
Molecular Formular: C20H20O7
Molecular Mass: 372.3686
Monoisotopic Mass: 372.12090298
SMILES and InChIs

SMILES:
O1C(O[C@@H]2[C@](C1)(O[C@@]1([C@H]2OC(OC1)c1ccccc1)O)O)c1ccccc1
Canonical SMILES:
O[C@@]12COC(O[C@H]2[C@H]2[C@](O1)(O)COC(O2)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H20O7/c21-19-11-23-17(13-7-3-1-4-8-13)25-15(19)16-20(22,27-19)12-24-18(26-16)14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12H2/t15-,16-,17?,18?,19-,20-/m0/s1
InChIKey:
WUBQHQQOSOSTHS-RWVLGTNRSA-N

Cite this record

CBID:166907 http://www.chembase.cn/molecule-166907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane-7,9-diol
IUPAC Traditional name
(1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane-7,9-diol
Synonyms
[1(R),4(R)]-5-Hydroxy-1,3:4,6-bis-O-(phenylmethylene)-β-L-sorbofuranose
1,3:4,6-Di-O-benzylidene-D-threo-2,5-hexodiulose Hydrate
CAS Number
80030-25-7
PubChem SID
162261040
PubChem CID
11068713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D417850 external link Add to cart
PubChem 11068713 external link
Data Source Data ID Price
TRC
D417850 external link Add to cart Please log in.
Data Source Data ID
PubChem 11068713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.901063  H Acceptors
H Donor LogD (pH = 5.5) 3.382458 
LogD (pH = 7.4) 3.3811078  Log P 3.3824751 
Molar Refractivity 91.5953 cm3 Polarizability 37.219646 Å3
Polar Surface Area 86.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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