8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid

C31H36O10 — CID 132939466

IUPAC8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid
SMILESCOCCCCC(CCCCCC(=O)Oc1cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2cc1OC)C(=O)O
InChIInChI=1S/C31H36O10/c1-20(32)40-23-14-12-21(13-15-23)25-19-39-26-18-28(27(38-3)17-24(26)30(25)34)41-29(33)11-6-4-5-9-22(31(35)36)10-7-8-16-37-2/h12-15,17-19,22H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyNASWLJLIDGWRRJ-UHFFFAOYSA-N
MW568.62 g/mol
LogP5.77
Rot. Bonds16

About 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid

8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid (PubChem CID 132939466) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid
PubChem CID132939466
Molecular FormulaC31H36O10
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Name8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid
SMILESCOCCCCC(CCCCCC(=O)Oc1cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2cc1OC)C(=O)O
InChIInChI=1S/C31H36O10/c1-20(32)40-23-14-12-21(13-15-23)25-19-39-26-18-28(27(38-3)17-24(26)30(25)34)41-29(33)11-6-4-5-9-22(31(35)36)10-7-8-16-37-2/h12-15,17-19,22H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyNASWLJLIDGWRRJ-UHFFFAOYSA-N
XLogP5.77
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
CID 125121075
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 101449891
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099
7-methoxy-3-(4-methoxyphenyl)-6-methylchromen-4-one
CID 57363360
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
6-ethyl-7-methoxy-3-(4-methylphenyl)chromen-4-one
CID 58480721

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid?
The IUPAC name of 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid (CID 132939466) is 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid.
What is the SMILES notation for 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid?
The canonical SMILES for 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid is COCCCCC(CCCCCC(=O)Oc1cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2cc1OC)C(=O)O.
What is the InChIKey of 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid?
The InChIKey is NASWLJLIDGWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O10/c1-20(32)40-23-14-12-21(13-15-23)25-19-39-26-18-28(27(38-3)17-24(26)30(25)34)41-29(33)11-6-4-5-9-22(31(35)36)10-7-8-16-37-2/h12-15,17-19,22H,4-11,16H2,1-3H3,(H,35,36).
What are the key properties of 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid?
8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid has a molecular weight of 568.62 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid is sourced from PubChem (CID 132939466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).