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

C45H48O28 — CID 122579853

IUPAC2-[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
SMILESCOCOOc1cc(O)c2c(=O)c(OOCOC)c(-c3ccc(OOCOC)c(OCOc4cc(OOCOC)cc5oc(-c6ccc(OOCOC)c(OOCOC)c6)c(OOCOC)c(=O)c45)c3)oc2c1
InChIInChI=1S/C45H48O28/c1-49-18-58-67-28-14-30(46)38-36(16-28)65-42(44(40(38)47)72-63-23-54-6)26-8-10-31(69-60-20-51-3)33(12-26)56-25-57-35-15-29(68-59-19-50-2)17-37-39(35)41(48)45(73-64-24-55-7)43(66-37)27-9-11-32(70-61-21-52-4)34(13-27)71-62-22-53-5/h8-17,46H,18-25H2,1-7H3
InChIKeyHSCCNZVPSFXFHH-UHFFFAOYSA-N
MW1036.85 g/mol
LogP5.75
Rot. Bonds34

About 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

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 (PubChem CID 122579853) has the molecular formula C45H48O28 and a molecular weight of 1036.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID122579853
Molecular FormulaC45H48O28
Molecular Weight1036.85 g/mol
Exact Mass1036.23
IUPAC Name2-[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
SMILESCOCOOc1cc(O)c2c(=O)c(OOCOC)c(-c3ccc(OOCOC)c(OCOc4cc(OOCOC)cc5oc(-c6ccc(OOCOC)c(OOCOC)c6)c(OOCOC)c(=O)c45)c3)oc2c1
InChIInChI=1S/C45H48O28/c1-49-18-58-67-28-14-30(46)38-36(16-28)65-42(44(40(38)47)72-63-23-54-6)26-8-10-31(69-60-20-51-3)33(12-26)56-25-57-35-15-29(68-59-19-50-2)17-37-39(35)41(48)45(73-64-24-55-7)43(66-37)27-9-11-32(70-61-21-52-4)34(13-27)71-62-22-53-5/h8-17,46H,18-25H2,1-7H3
InChIKeyHSCCNZVPSFXFHH-UHFFFAOYSA-N
XLogP5.75
TPSA292.94 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.85
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[2-(3,4-disulfooxyphenyl)-3-hydroperoxy-5-[[5-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)-2-sulfooxyphenoxy]methoxy]-4-oxochromen-7-yl] hydrogen sulfate
CID 122579836
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
CID 25182457
[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
CID 154945305
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOOc1cc(O)c2c(=O)c(OOCOC)c(-c3ccc(OOCOC)c(OCOc4cc(OOCOC)cc5oc(-c6ccc(OOCOC)c(OOCOC)c6)c(OOCOC)c(=O)c45)c3)oc2c1.
What is the InChIKey of 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?
The InChIKey is HSCCNZVPSFXFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O28/c1-49-18-58-67-28-14-30(46)38-36(16-28)65-42(44(40(38)47)72-63-23-54-6)26-8-10-31(69-60-20-51-3)33(12-26)56-25-57-35-15-29(68-59-19-50-2)17-37-39(35)41(48)45(73-64-24-55-7)43(66-37)27-9-11-32(70-61-21-52-4)34(13-27)71-62-22-53-5/h8-17,46H,18-25H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 1036.85 g/mol, XLogP of 5.75, 34 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122579853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).