[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate

C33H36O13 — CID 166737308

IUPAC[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate
SMILESCCCOc1cc(-c2oc3cc(OC(=O)CC)cc(OC(=O)CC)c3c(=O)c2OC(=O)CC)cc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C33H36O13/c1-7-13-40-22-14-18(15-23(43-26(36)10-4)32(22)45-27(37)11-5)31-33(46-28(38)12-6)30(39)29-20(42-25(35)9-3)16-19(17-21(29)44-31)41-24(34)8-2/h14-17H,7-13H2,1-6H3
InChIKeyRHYZJPZMVMLSHX-UHFFFAOYSA-N
MW640.64 g/mol
LogP5.83
Rot. Bonds14

About [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate

[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate (PubChem CID 166737308) has the molecular formula C33H36O13 and a molecular weight of 640.64 g/mol. Its IUPAC name is [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate.

Molecular Properties

Compound Name[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate
PubChem CID166737308
Molecular FormulaC33H36O13
Molecular Weight640.64 g/mol
Exact Mass640.22
IUPAC Name[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate
SMILESCCCOc1cc(-c2oc3cc(OC(=O)CC)cc(OC(=O)CC)c3c(=O)c2OC(=O)CC)cc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C33H36O13/c1-7-13-40-22-14-18(15-23(43-26(36)10-4)32(22)45-27(37)11-5)31-33(46-28(38)12-6)30(39)29-20(42-25(35)9-3)16-19(17-21(29)44-31)41-24(34)8-2/h14-17H,7-13H2,1-6H3
InChIKeyRHYZJPZMVMLSHX-UHFFFAOYSA-N
XLogP5.83
TPSA170.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514
[4-[5-formyloxy-3,7-bis[[(Z)-octadec-9-enoyl]oxy]-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 102108864
[2-(3,4-disulfooxyphenyl)-5-[3-[2-(3,4-disulfooxyphenyl)-4-oxo-3,7-disulfooxychromen-5-yl]oxypropoxy]-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate
CID 122572968
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
CID 56596785
2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
5,7-dimethoxy-3-(2-methylpentan-2-yloxy)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 170011203
[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
CID 172638054
2-(3,4-dihydroxyphenyl)-3,5,7-tripropoxy-6-propylchromen-4-one
CID 19697252
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate?
The IUPAC name of [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate (CID 166737308) is [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate.
What is the SMILES notation for [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate?
The canonical SMILES for [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate is CCCOc1cc(-c2oc3cc(OC(=O)CC)cc(OC(=O)CC)c3c(=O)c2OC(=O)CC)cc(OC(=O)CC)c1OC(=O)CC.
What is the InChIKey of [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate?
The InChIKey is RHYZJPZMVMLSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O13/c1-7-13-40-22-14-18(15-23(43-26(36)10-4)32(22)45-27(37)11-5)31-33(46-28(38)12-6)30(39)29-20(42-25(35)9-3)16-19(17-21(29)44-31)41-24(34)8-2/h14-17H,7-13H2,1-6H3.
What are the key properties of [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate?
[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate has a molecular weight of 640.64 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate is sourced from PubChem (CID 166737308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).