(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

C21H7I3O8 — CID 146201391

IUPAC(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESO=C(Oc1c2c3oc1c(C(=O)Oc1ccc(O)cc1)c3C(=O)O2)c1c(I)ccc(I)c1I
InChIInChI=1S/C21H7I3O8/c22-9-5-6-10(23)14(24)11(9)19(26)31-17-15-12(13-16(30-15)18(17)32-21(13)28)20(27)29-8-3-1-7(25)2-4-8/h1-6,25H
InChIKeyIOHAZBZRUIKBDH-UHFFFAOYSA-N
MW767.99 g/mol
LogP5.36
Rot. Bonds4

About (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (PubChem CID 146201391) has the molecular formula C21H7I3O8 and a molecular weight of 767.99 g/mol. Its IUPAC name is (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
PubChem CID146201391
Molecular FormulaC21H7I3O8
Molecular Weight767.99 g/mol
Exact Mass767.73
IUPAC Name(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESO=C(Oc1c2c3oc1c(C(=O)Oc1ccc(O)cc1)c3C(=O)O2)c1c(I)ccc(I)c1I
InChIInChI=1S/C21H7I3O8/c22-9-5-6-10(23)14(24)11(9)19(26)31-17-15-12(13-16(30-15)18(17)32-21(13)28)20(27)29-8-3-1-7(25)2-4-8/h1-6,25H
InChIKeyIOHAZBZRUIKBDH-UHFFFAOYSA-N
XLogP5.36
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370611
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
CID 146201309
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 2-(2-iodobutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 130411602
[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 158537340
methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 129013187
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
(4-hydroxyphenyl) 2,2-diiodoacetate
CID 87220773
CID 155601514
CID 155601514

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The IUPAC name of (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (CID 146201391) is (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is O=C(Oc1c2c3oc1c(C(=O)Oc1ccc(O)cc1)c3C(=O)O2)c1c(I)ccc(I)c1I.
What is the InChIKey of (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The InChIKey is IOHAZBZRUIKBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7I3O8/c22-9-5-6-10(23)14(24)11(9)19(26)31-17-15-12(13-16(30-15)18(17)32-21(13)28)20(27)29-8-3-1-7(25)2-4-8/h1-6,25H.
What are the key properties of (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate has a molecular weight of 767.99 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is sourced from PubChem (CID 146201391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).