[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate

C21H20O9 — CID 25154340

IUPAC[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C21H20O9/c1-21(2,3)20(27)29-9-28-14-6-10(4-5-12(14)23)19-18(26)17(25)16-13(24)7-11(22)8-15(16)30-19/h4-8,22-24,26H,9H2,1-3H3
InChIKeyGYNWMFLTLMCTDD-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.21
Rot. Bonds4

About [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate

[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 25154340) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID25154340
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C21H20O9/c1-21(2,3)20(27)29-9-28-14-6-10(4-5-12(14)23)19-18(26)17(25)16-13(24)7-11(22)8-15(16)30-19/h4-8,22-24,26H,9H2,1-3H3
InChIKeyGYNWMFLTLMCTDD-UHFFFAOYSA-N
XLogP3.21
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 159607400
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-3,5,7-trihydroxychromen-4-one
CID 67984141

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate (CID 25154340) is [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O.
What is the InChIKey of [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is GYNWMFLTLMCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-21(2,3)20(27)29-9-28-14-6-10(4-5-12(14)23)19-18(26)17(25)16-13(24)7-11(22)8-15(16)30-19/h4-8,22-24,26H,9H2,1-3H3.
What are the key properties of [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate?
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 416.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 25154340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).