[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate

C22H18O8 — CID 165344781

IUPAC[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)c(C(C)=O)c(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C22H18O8/c1-11(23)20-18(28-12(2)24)10-19-21(22(20)29-13(3)25)16(26)9-17(30-19)14-5-7-15(27-4)8-6-14/h5-10H,1-4H3
InChIKeyYDOXKIWDGYVZQC-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.52
Rot. Bonds5

About [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate

[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (PubChem CID 165344781) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
PubChem CID165344781
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)c(C(C)=O)c(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C22H18O8/c1-11(23)20-18(28-12(2)24)10-19-21(22(20)29-13(3)25)16(26)9-17(30-19)14-5-7-15(27-4)8-6-14/h5-10H,1-4H3
InChIKeyYDOXKIWDGYVZQC-UHFFFAOYSA-N
XLogP3.52
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 23259396
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
6,7-dimethoxy-2-[4-(4-methoxyphenyl)phenyl]chromen-4-one
CID 155754088
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid
CID 91310372
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 44545863
[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
CID 71403984
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617

Frequently Asked Questions

What is the IUPAC name of [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (CID 165344781) is [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is COc1ccc(-c2cc(=O)c3c(OC(C)=O)c(C(C)=O)c(OC(C)=O)cc3o2)cc1.
What is the InChIKey of [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The InChIKey is YDOXKIWDGYVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-11(23)20-18(28-12(2)24)10-19-21(22(20)29-13(3)25)16(26)9-17(30-19)14-5-7-15(27-4)8-6-14/h5-10H,1-4H3.
What are the key properties of [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate has a molecular weight of 410.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 165344781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).