103744-88-3| |<!--|Flavogallonic acid dilactone|flavogallonic acid dilactone|3,...

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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(14),4(16),5,7,11(15),12-hexaen-6-yl}benzoic acid: ChemBase ID: 127431; Molecular Formular: C21H10O12; Molecular Mass: 454.2969; Monoisotopic Mass: 454.01722576
SMILES and InChIs

SMILES:
O=c1oc2c3c4c(c(O)c(cc14)c1c(O)c(O)c(cc1C(=O)O)O)oc(=O)c3cc(O)c2O
Canonical SMILES:
OC(=O)c1cc(O)c(c(c1c1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O
InChI:
InChI=1S/C21H10O12/c22-8-2-5(19(28)29)10(16(27)14(8)25)4-1-6-11-12-7(21(31)32-17(11)13(4)24)3-9(23)15(26)18(12)33-20(6)30/h1-3,22-27H,(H,28,29)
InChIKey:
ICEBGCDIMFYRLU-UHFFFAOYSA-N
Cite this record CBID:127431 http://www.chembase.cn/molecule-127431.html

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(14),4(16),5,7,11(15),12-hexaen-6-yl}benzoic acid

IUPAC Traditional name

flavogallonic acid dilactone

Synonyms

Flavogallonic acid dilactone

CAS Number

103744-88-3

PubChem SID

162221752

PubChem CID

71308199

Wikipedia Title

Flavogallonic_acid_dilactone

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Flavogallonic_acid_dilactone
PubChem	71308199

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Flavogallonic_acid_dilactone
PubChem	71308199

CALCULATED PROPERTIES

JChem

Acid pKa	3.509135	H Acceptors	10
H Donor	7	LogD (pH = 5.5)	0.85321915
LogD (pH = 7.4)	-1.8932784	Log P	3.0136
Molar Refractivity	106.9618 cm³	Polarizability	42.049297 Å³
Polar Surface Area	211.28 Å²	Rotatable Bonds	1
Lipinski's Rule of Five	false