[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate

C21H26O7 — CID 158616945

IUPAC[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
SMILESCC(=O)CCc1cc(COC(C)=O)ccc1CC(=O)OC1/C=C\COCOC1
InChIInChI=1S/C21H26O7/c1-15(22)5-7-18-10-17(12-27-16(2)23)6-8-19(18)11-21(24)28-20-4-3-9-25-14-26-13-20/h3-4,6,8,10,20H,5,7,9,11-14H2,1-2H3/b4-3-
InChIKeyYDBYDNLMMPYVNU-ARJAWSKDSA-N
MW390.43 g/mol
LogP2.29
Rot. Bonds8

About [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate (PubChem CID 158616945) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate.

Molecular Properties

Compound Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
PubChem CID158616945
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
SMILESCC(=O)CCc1cc(COC(C)=O)ccc1CC(=O)OC1/C=C\COCOC1
InChIInChI=1S/C21H26O7/c1-15(22)5-7-18-10-17(12-27-16(2)23)6-8-19(18)11-21(24)28-20-4-3-9-25-14-26-13-20/h3-4,6,8,10,20H,5,7,9,11-14H2,1-2H3/b4-3-
InChIKeyYDBYDNLMMPYVNU-ARJAWSKDSA-N
XLogP2.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
CID 158066994
[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate
CID 162138617
(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)methyl acetate
CID 123620934
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
2-acetyloxyethyl acetate;2,5-dihydrofuran
CID 161155576
4-(4-amino-3-ethylphenyl)butan-2-one;ethane
CID 143247195
(9-acetyl-9H-fluoren-3-yl)methyl acetate
CID 143174369
(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate
CID 121291271
[4-bromo-3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 174567149
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
CID 166778102

Frequently Asked Questions

What is the IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate?
The IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate (CID 158616945) is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate.
What is the SMILES notation for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate?
The canonical SMILES for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate is CC(=O)CCc1cc(COC(C)=O)ccc1CC(=O)OC1/C=C\COCOC1.
What is the InChIKey of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate?
The InChIKey is YDBYDNLMMPYVNU-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H26O7/c1-15(22)5-7-18-10-17(12-27-16(2)23)6-8-19(18)11-21(24)28-20-4-3-9-25-14-26-13-20/h3-4,6,8,10,20H,5,7,9,11-14H2,1-2H3/b4-3-.
What are the key properties of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate?
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate has a molecular weight of 390.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate is sourced from PubChem (CID 158616945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).