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1207671-28-0 molecular structure
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(2S,3R,11'S,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.02,6]tridecane]-1',6',8'-trien-4'-one

ChemBase ID: 306278
Molecular Formular: C30H22O10
Molecular Mass: 542.48968
Monoisotopic Mass: 542.1212969
SMILES and InChIs

SMILES:
c12cc(c3c(c1[C@@]1(C(=O)O2)[C@@H](Oc2c1c(cc(c2)O)O)c1ccc(cc1)O)O[C@@H]([C@H](C3)O)c1ccc(cc1)O)O
Canonical SMILES:
Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@@]2(C(=O)O1)[C@@H](Oc1c2c(O)cc(c1)O)c1ccc(cc1)O
InChI:
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26+,28-,30+/m0/s1
InChIKey:
RNDNBGULZNCSNB-PXRMNYBDSA-N

Cite this record

CBID:306278 http://www.chembase.cn/molecule-306278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,11'S,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.02,6]tridecane]-1',6',8'-trien-4'-one
IUPAC Traditional name
(2S,3R,11'S,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.02,6]tridecane]-1',6',8'-trien-4'-one
Synonyms
3,2'-Epilarixinol
CAS Number
1207671-28-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03082
Data Source Data ID Price
BioBioPha
BBP03082 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.588601  H Acceptors
H Donor LogD (pH = 5.5) 4.056724 
LogD (pH = 7.4) 4.0293965  Log P 4.057076 
Molar Refractivity 139.0863 cm3 Polarizability 53.703125 Å3
Polar Surface Area 166.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
83.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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