[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate

C32H44O7 — CID 101343762

IUPAC[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1OC
InChIInChI=1S/C32H44O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(36)39-29-19-23(17-18-27(29)37-2)28-22-26(35)32-25(34)20-24(33)21-30(32)38-28/h17-21,28,33-34H,3-16,22H2,1-2H3
InChIKeyARJSQLRHMDOLFC-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.20
Rot. Bonds17

About [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate

[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate (PubChem CID 101343762) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate.

Molecular Properties

Compound Name[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
PubChem CID101343762
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1OC
InChIInChI=1S/C32H44O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(36)39-29-19-23(17-18-27(29)37-2)28-22-26(35)32-25(34)20-24(33)21-30(32)38-28/h17-21,28,33-34H,3-16,22H2,1-2H3
InChIKeyARJSQLRHMDOLFC-UHFFFAOYSA-N
XLogP8.20
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 91715643
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
(2S)-6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212227
(2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212229
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 11145070
(2R)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163062623
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087

Frequently Asked Questions

What is the IUPAC name of [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate?
The IUPAC name of [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate (CID 101343762) is [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate.
What is the SMILES notation for [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate?
The canonical SMILES for [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1OC.
What is the InChIKey of [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate?
The InChIKey is ARJSQLRHMDOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(36)39-29-19-23(17-18-27(29)37-2)28-22-26(35)32-25(34)20-24(33)21-30(32)38-28/h17-21,28,33-34H,3-16,22H2,1-2H3.
What are the key properties of [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate?
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate has a molecular weight of 540.70 g/mol, XLogP of 8.20, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate is sourced from PubChem (CID 101343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).