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60202-70-2 molecular structure
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3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)benzoic acid

ChemBase ID: 130115
Molecular Formular: C21H10O13
Molecular Mass: 470.2963
Monoisotopic Mass: 470.01214038
SMILES and InChIs

SMILES:
Oc1cc2c(=O)oc3c(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)cc4c3c2c(c1O)oc4=O
Canonical SMILES:
OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O
InChI:
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)
InChIKey:
BPAOAXAAABIQKR-UHFFFAOYSA-N

Cite this record

CBID:130115 http://www.chembase.cn/molecule-130115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)benzoic acid
IUPAC Traditional name
valoneic acid dilactone
Synonyms
Valoneic acid bislactone
Valoneic acid bilactone
Valoneic acid dilactone
CAS Number
60202-70-2
PubChem SID
162224400
PubChem CID
10151874
Wikipedia Title
Valoneic_acid_dilactone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4473083  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.8072751 
LogD (pH = 7.4) -1.3199606  Log P 2.8666618 
Molar Refractivity 108.0664 cm3 Polarizability 41.583 Å3
Polar Surface Area 220.51 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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