[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate

C26H28O11 — CID 123972319

IUPAC[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate
SMILESCOc1cc(OOC(=O)C(C)(C)C)cc2oc(-c3ccc(O)c(O)c3)c(OOC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C26H28O11/c1-25(2,3)23(30)36-34-14-11-17(32-7)19-18(12-14)33-21(13-8-9-15(27)16(28)10-13)22(20(19)29)35-37-24(31)26(4,5)6/h8-12,27-28H,1-7H3
InChIKeyGFQOOCJAKHKDOU-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.65
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate

[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate (PubChem CID 123972319) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate
PubChem CID123972319
Molecular FormulaC26H28O11
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate
SMILESCOc1cc(OOC(=O)C(C)(C)C)cc2oc(-c3ccc(O)c(O)c3)c(OOC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C26H28O11/c1-25(2,3)23(30)36-34-14-11-17(32-7)19-18(12-14)33-21(13-8-9-15(27)16(28)10-13)22(20(19)29)35-37-24(31)26(4,5)6/h8-12,27-28H,1-7H3
InChIKeyGFQOOCJAKHKDOU-UHFFFAOYSA-N
XLogP4.65
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978421
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5321320
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid
CID 118970688
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163026779
2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-[3-[[2-[3,4-bis(methoxymethylperoxy)phenyl]-3,7-bis(methoxymethylperoxy)-4-oxochromen-5-yl]oxymethoxy]-4-(methoxymethylperoxy)phenyl]-5-hydroxy-3,7-bis(methoxymethylperoxy)chromen-4-one
CID 122579853

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate (CID 123972319) is [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate is COc1cc(OOC(=O)C(C)(C)C)cc2oc(-c3ccc(O)c(O)c3)c(OOC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate?
The InChIKey is GFQOOCJAKHKDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O11/c1-25(2,3)23(30)36-34-14-11-17(32-7)19-18(12-14)33-21(13-8-9-15(27)16(28)10-13)22(20(19)29)35-37-24(31)26(4,5)6/h8-12,27-28H,1-7H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate?
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate has a molecular weight of 516.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 123972319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).