2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid

C27H28O10 — CID 19065245

IUPAC2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1c(-c2cc(=O)c3c(O)c(CC=C)c(OCC(O)CO)cc3o2)ccc(OC)c1OCC(=O)O
InChIInChI=1S/C27H28O10/c1-4-6-17-16(8-9-20(34-3)27(17)36-14-24(31)32)22-10-19(30)25-23(37-22)11-21(35-13-15(29)12-28)18(7-5-2)26(25)33/h4-5,8-11,15,28-29,33H,1-2,6-7,12-14H2,3H3,(H,31,32)
InChIKeyZDHYGMLOOPFDFD-UHFFFAOYSA-N
MW512.51 g/mol
LogP2.83
Rot. Bonds13

About 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid

2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid (PubChem CID 19065245) has the molecular formula C27H28O10 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid
PubChem CID19065245
Molecular FormulaC27H28O10
Molecular Weight512.51 g/mol
Exact Mass512.17
IUPAC Name2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1c(-c2cc(=O)c3c(O)c(CC=C)c(OCC(O)CO)cc3o2)ccc(OC)c1OCC(=O)O
InChIInChI=1S/C27H28O10/c1-4-6-17-16(8-9-20(34-3)27(17)36-14-24(31)32)22-10-19(30)25-23(37-22)11-21(35-13-15(29)12-28)18(7-5-2)26(25)33/h4-5,8-11,15,28-29,33H,1-2,6-7,12-14H2,3H3,(H,31,32)
InChIKeyZDHYGMLOOPFDFD-UHFFFAOYSA-N
XLogP2.83
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
CID 23212601
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 21147603
2-[4-(2,3-dihydroxypropoxy)phenyl]-5-methoxy-7-methylchromen-4-one
CID 130230703
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 19049260
7-(2,3-dihydroxypropoxy)-5-hydroxy-2-(4-methoxy-3-propoxyphenyl)chromen-4-one
CID 19049226
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 23662021
6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
CID 57114050

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid (CID 19065245) is 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid is C=CCc1c(-c2cc(=O)c3c(O)c(CC=C)c(OCC(O)CO)cc3o2)ccc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid?
The InChIKey is ZDHYGMLOOPFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O10/c1-4-6-17-16(8-9-20(34-3)27(17)36-14-24(31)32)22-10-19(30)25-23(37-22)11-21(35-13-15(29)12-28)18(7-5-2)26(25)33/h4-5,8-11,15,28-29,33H,1-2,6-7,12-14H2,3H3,(H,31,32).
What are the key properties of 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid?
2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid has a molecular weight of 512.51 g/mol, XLogP of 2.83, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxo-6-prop-2-enylchromen-2-yl]-6-methoxy-2-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 19065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).