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102036-29-3 molecular structure
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(10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,14,15-tetrol

ChemBase ID: 305637
Molecular Formular: C16H16O6
Molecular Mass: 304.29464
Monoisotopic Mass: 304.09468823
SMILES and InChIs

SMILES:
c12c(c3c(C[C@@](CO1)(CO)O)cc(c(c3)O)O)ccc(c2)O
Canonical SMILES:
OC[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O
InChI:
InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1
InChIKey:
QRTYTQTVJQUCEP-INIZCTEOSA-N

Cite this record

CBID:305637 http://www.chembase.cn/molecule-305637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,14,15-tetrol
IUPAC Traditional name
(10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,14,15-tetrol
Synonyms
Protosappanin B
CAS Number
102036-29-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02197
Data Source Data ID Price
BioBioPha
BBP02197 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.047526  H Acceptors
H Donor LogD (pH = 5.5) 1.1952019 
LogD (pH = 7.4) 1.1856756  Log P 1.1953242 
Molar Refractivity 79.0541 cm3 Polarizability 31.570822 Å3
Polar Surface Area 110.38 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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