iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one

C22H25IO7 — CID 159326427

IUPACiodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1.[3H]CI
InChIInChI=1S/C21H22O7.CH3I/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11;1-2/h4-7,10,22-23,25-26H,8-9H2,1-3H3;1H3/i;1T
InChIKeyLEKQGFDNCWQGMP-WMTCLNHOSA-N
MW530.35 g/mol
LogP4.34
Rot. Bonds5

About iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one

iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 159326427) has the molecular formula C22H25IO7 and a molecular weight of 530.35 g/mol. Its IUPAC name is iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Nameiodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
PubChem CID159326427
Molecular FormulaC22H25IO7
Molecular Weight530.35 g/mol
Exact Mass530.07
IUPAC Nameiodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1.[3H]CI
InChIInChI=1S/C21H22O7.CH3I/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11;1-2/h4-7,10,22-23,25-26H,8-9H2,1-3H3;1H3/i;1T
InChIKeyLEKQGFDNCWQGMP-WMTCLNHOSA-N
XLogP4.34
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one (CID 159326427) is iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1.[3H]CI.
What is the InChIKey of iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is LEKQGFDNCWQGMP-WMTCLNHOSA-N. The full InChI is InChI=1S/C21H22O7.CH3I/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11;1-2/h4-7,10,22-23,25-26H,8-9H2,1-3H3;1H3/i;1T.
What are the key properties of iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one?
iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 530.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 159326427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).