7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one

C20H24O8 — CID 72702488

IUPAC7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOCCC1(C)OC(=O)C=C1c1cc(OC)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C20H24O8/c1-19(2)26-15-9-12(24-5)8-13(17(15)18(22)28-19)14-10-16(21)27-20(14,3)6-7-25-11-23-4/h8-10H,6-7,11H2,1-5H3
InChIKeyOXXPPDBXKUJKIL-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.69
Rot. Bonds7

About 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one

7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 72702488) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID72702488
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOCCC1(C)OC(=O)C=C1c1cc(OC)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C20H24O8/c1-19(2)26-15-9-12(24-5)8-13(17(15)18(22)28-19)14-10-16(21)27-20(14,3)6-7-25-11-23-4/h8-10H,6-7,11H2,1-5H3
InChIKeyOXXPPDBXKUJKIL-UHFFFAOYSA-N
XLogP2.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-5-(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 42637614
5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11270047
7-(methoxymethoxy)-2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 53305493
5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 122220301
7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one
CID 11150905
5-(6-methoxy-2,3-dihydroinden-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 44550512
4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one
CID 72999545
2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
CID 170757289
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281
2,2-dimethyl-5-(phenylmethoxymethyl)benzo[g][1,3]benzodioxin-4-one
CID 134847146
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate
CID 82018758

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 72702488) is 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one is COCOCCC1(C)OC(=O)C=C1c1cc(OC)cc2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is OXXPPDBXKUJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-19(2)26-15-9-12(24-5)8-13(17(15)18(22)28-19)14-10-16(21)27-20(14,3)6-7-25-11-23-4/h8-10H,6-7,11H2,1-5H3.
What are the key properties of 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one?
7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 392.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 72702488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).