2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one

C17H14O10 — CID 91474028

IUPAC2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one
SMILESCCOc1c(-c2ccc(O)c(O)c2)oc2cc(OO)c(O)c(OO)c2c1=O
InChIInChI=1S/C17H14O10/c1-2-24-17-14(21)12-10(6-11(26-22)13(20)16(12)27-23)25-15(17)7-3-4-8(18)9(19)5-7/h3-6,18-20,22-23H,2H2,1H3
InChIKeyRQQAEVRAKHVOBS-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.68
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one (PubChem CID 91474028) has the molecular formula C17H14O10 and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one
PubChem CID91474028
Molecular FormulaC17H14O10
Molecular Weight378.29 g/mol
Exact Mass378.06
IUPAC Name2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one
SMILESCCOc1c(-c2ccc(O)c(O)c2)oc2cc(OO)c(O)c(OO)c2c1=O
InChIInChI=1S/C17H14O10/c1-2-24-17-14(21)12-10(6-11(26-22)13(20)16(12)27-23)25-15(17)7-3-4-8(18)9(19)5-7/h3-6,18-20,22-23H,2H2,1H3
InChIKeyRQQAEVRAKHVOBS-UHFFFAOYSA-N
XLogP2.68
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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)-3,5,7-tripropoxy-6-propylchromen-4-one
CID 19697252
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one
CID 18703867
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
CID 161246973
2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one (CID 91474028) is 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one is CCOc1c(-c2ccc(O)c(O)c2)oc2cc(OO)c(O)c(OO)c2c1=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one?
The InChIKey is RQQAEVRAKHVOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O10/c1-2-24-17-14(21)12-10(6-11(26-22)13(20)16(12)27-23)25-15(17)7-3-4-8(18)9(19)5-7/h3-6,18-20,22-23H,2H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one has a molecular weight of 378.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-ethoxy-5,7-dihydroperoxy-6-hydroxychromen-4-one is sourced from PubChem (CID 91474028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).