3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol

C12H11O8P — CID 170224587

IUPAC3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol
SMILESOc1cc(-c2c(O)c(O)c(P)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C12H11O8P/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1,13-20H,21H2
InChIKeyXJZKAXUOBLRCKU-UHFFFAOYSA-N
MW314.19 g/mol
LogP0.50
Rot. Bonds1

About 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol

3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol (PubChem CID 170224587) has the molecular formula C12H11O8P and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol
PubChem CID170224587
Molecular FormulaC12H11O8P
Molecular Weight314.19 g/mol
Exact Mass314.02
IUPAC Name3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol
SMILESOc1cc(-c2c(O)c(O)c(P)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C12H11O8P/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1,13-20H,21H2
InChIKeyXJZKAXUOBLRCKU-UHFFFAOYSA-N
XLogP0.50
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.19
LogP ≤ 50.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
benzene-1,2,3,4,5-pentol;ethene
CID 174601355
5,6,7,8-tetrahydroxy-2-(2,3,4,5-tetrahydroxyphenyl)chromen-4-one
CID 57494717
1-amino-3-iminoisoindole-4,5,6-triol
CID 139672198
10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid
CID 23471242
5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
CID 23615757
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone
CID 59381554
(10R,11S,28R,29R,31R)-3,4,5,16,17,18,21,22,23,29,36,37,38-tridecahydroxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaene-8,13,26,34-tetrone
CID 162975207
2-hydroxybenzaldehyde;5-phenylbenzene-1,2,3,4-tetrol
CID 175399417
3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione
CID 161107281
5-(2-aminoethyl)benzene-1,2,3,4-tetrol
CID 71395914

Frequently Asked Questions

What is the IUPAC name of 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol?
The IUPAC name of 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol (CID 170224587) is 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol.
What is the SMILES notation for 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol?
The canonical SMILES for 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol is Oc1cc(-c2c(O)c(O)c(P)c(O)c2O)c(O)c(O)c1O.
What is the InChIKey of 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol?
The InChIKey is XJZKAXUOBLRCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O8P/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1,13-20H,21H2.
What are the key properties of 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol?
3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol has a molecular weight of 314.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphanyl-6-(2,3,4,5-tetrahydroxyphenyl)benzene-1,2,4,5-tetrol is sourced from PubChem (CID 170224587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).