65995-62-2| |<!--|Gallagic acid|gallagic acid|2-[12-(6-carboxy-2,3,4-trihydr...

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2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid: ChemBase ID: 127515; Molecular Formular: C28H14O18; Molecular Mass: 638.39996; Monoisotopic Mass: 638.01801361
SMILES and InChIs

SMILES:
Oc1c2c3c4c(c(=O)o2)c(c(c(c4oc(=O)c3c(c1O)c1c(O)c(O)c(cc1C(=O)O)O)O)O)c1c(C(=O)O)cc(O)c(O)c1O
Canonical SMILES:
Oc1c(O)c2oc(=O)c3c4c2c(c1c1c(cc(c(c1O)O)O)C(=O)O)c(=O)oc4c(c(c3c1c(cc(c(c1O)O)O)C(=O)O)O)O
InChI:
InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42)
InChIKey:
ZASJRRFAYSNSHU-UHFFFAOYSA-N
Cite this record CBID:127515 http://www.chembase.cn/molecule-127515.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid

IUPAC Traditional name

gallagic acid

Synonyms

Gallagic acid

CAS Number

65995-62-2

PubChem SID

162221834

PubChem CID

14754405

Wikipedia Title

Gallagic_acid

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Gallagic_acid
PubChem	14754405

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Gallagic_acid
PubChem	14754405

CALCULATED PROPERTIES

JChem

Acid pKa	3.1574209	H Acceptors	16
H Donor	12	LogD (pH = 5.5)	-1.4155056
LogD (pH = 7.4)	-6.762281	Log P	3.104147
Molar Refractivity	147.2778 cm³	Polarizability	57.923286 Å³
Polar Surface Area	329.5 Å²	Rotatable Bonds	2
Lipinski's Rule of Five	false