5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one

C22H26O8 — CID 11270047

IUPAC5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOc1cc(C)c(-c2cc(OC)cc3c2C(=O)OC(C)(C)O3)cc1OCOC
InChIInChI=1S/C22H26O8/c1-13-7-17(27-11-24-4)18(28-12-25-5)10-15(13)16-8-14(26-6)9-19-20(16)21(23)30-22(2,3)29-19/h7-10H,11-12H2,1-6H3
InChIKeyZVFLZXTVKHFJIJ-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.92
Rot. Bonds8

About 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one

5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 11270047) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID11270047
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOc1cc(C)c(-c2cc(OC)cc3c2C(=O)OC(C)(C)O3)cc1OCOC
InChIInChI=1S/C22H26O8/c1-13-7-17(27-11-24-4)18(28-12-25-5)10-15(13)16-8-14(26-6)9-19-20(16)21(23)30-22(2,3)29-19/h7-10H,11-12H2,1-6H3
InChIKeyZVFLZXTVKHFJIJ-UHFFFAOYSA-N
XLogP3.92
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
7-methoxy-5-[2-[2-(methoxymethoxy)ethyl]-2-methyl-5-oxofuran-3-yl]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 72702488
7-(methoxymethoxy)-2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 53305493
8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 172603527
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281
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
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
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
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
CID 134846451
(5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione
CID 90802616
5-(2,2-dimethylpropoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 71492686

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one (CID 11270047) is 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one is COCOc1cc(C)c(-c2cc(OC)cc3c2C(=O)OC(C)(C)O3)cc1OCOC.
What is the InChIKey of 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is ZVFLZXTVKHFJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-13-7-17(27-11-24-4)18(28-12-25-5)10-15(13)16-8-14(26-6)9-19-20(16)21(23)30-22(2,3)29-19/h7-10H,11-12H2,1-6H3.
What are the key properties of 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 418.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 11270047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).