[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

C22H20O10 — CID 11259330

IUPAC[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2=O
InChIInChI=1S/C22H20O10/c1-10(23)29-16-6-5-13(7-17(16)30-11(2)24)21-22(31-12(3)25)20(27)19-15(26)8-14(28-4)9-18(19)32-21/h5-9,21-22,26H,1-4H3
InChIKeyMMCWWLJBVOQKNU-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.50
Rot. Bonds5

About [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 11259330) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID11259330
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2=O
InChIInChI=1S/C22H20O10/c1-10(23)29-16-6-5-13(7-17(16)30-11(2)24)21-22(31-12(3)25)20(27)19-15(26)8-14(28-4)9-18(19)32-21/h5-9,21-22,26H,1-4H3
InChIKeyMMCWWLJBVOQKNU-UHFFFAOYSA-N
XLogP2.50
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162860029
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14079030
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
CID 7564629
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
3-ethoxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169180209
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029
ethane;5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-2,3-dihydrochromen-4-one
CID 169180213

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 11259330) is [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is COc1cc(O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2=O.
What is the InChIKey of [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is MMCWWLJBVOQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O10/c1-10(23)29-16-6-5-13(7-17(16)30-11(2)24)21-22(31-12(3)25)20(27)19-15(26)8-14(28-4)9-18(19)32-21/h5-9,21-22,26H,1-4H3.
What are the key properties of [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 444.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 11259330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).