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1506-76-9 molecular structure
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tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol

ChemBase ID: 75076
Molecular Formular: C21H18O6
Molecular Mass: 366.36402
Monoisotopic Mass: 366.1103383
SMILES and InChIs

SMILES:
Oc1c(cc2c(c1)Cc1c(cc(c(c1)O)O)Cc1cc(c(cc1C2)O)O)O
Canonical SMILES:
Oc1cc2Cc3cc(O)c(cc3Cc3c(Cc2cc1O)cc(O)c(c3)O)O
InChI:
InChI=1S/C21H18O6/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24/h4-9,22-27H,1-3H2
InChIKey:
OOBDZXQTZWOBBQ-UHFFFAOYSA-N

Cite this record

CBID:75076 http://www.chembase.cn/molecule-75076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol
IUPAC Traditional name
tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol
Synonyms
Hexaphenol
CAS Number
1506-76-9
MDL Number
MFCD00216940
PubChem SID
162039994
PubChem CID
2724971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10878 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.012674  H Acceptors
H Donor LogD (pH = 5.5) 4.4538574 
LogD (pH = 7.4) 4.443505  Log P 4.45399 
Molar Refractivity 101.097 cm3 Polarizability 37.723408 Å3
Polar Surface Area 121.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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