[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate

C21H16O8 — CID 4176737

IUPAC[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1OC(C)=O
InChIInChI=1S/C21H16O8/c1-11(22)28-17-6-4-14-19(24)15(10-27-20(14)21(17)29-12(2)23)13-3-5-16-18(9-13)26-8-7-25-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJMPODVAEEFJYCV-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.08
Rot. Bonds3

About [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate

[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate (PubChem CID 4176737) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
PubChem CID4176737
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1OC(C)=O
InChIInChI=1S/C21H16O8/c1-11(22)28-17-6-4-14-19(24)15(10-27-20(14)21(17)29-12(2)23)13-3-5-16-18(9-13)26-8-7-25-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJMPODVAEEFJYCV-UHFFFAOYSA-N
XLogP3.08
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.08
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

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
propan-2-yl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetate
CID 2937789
3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 1034249
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
CID 885289
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98760082
5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
CID 122685049
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 4627006

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate (CID 4176737) is [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1OC(C)=O.
What is the InChIKey of [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate?
The InChIKey is JMPODVAEEFJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-11(22)28-17-6-4-14-19(24)15(10-27-20(14)21(17)29-12(2)23)13-3-5-16-18(9-13)26-8-7-25-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate?
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate has a molecular weight of 396.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 4176737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).