4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C16H28O7 — CID 139633703

IUPAC4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12
InChIInChI=1S/C16H28O7/c1-6-19-10(2)20-8-11-12(17)7-13(21-9-18-5)15-14(11)22-16(3,4)23-15/h10-11,13-15H,6-9H2,1-5H3
InChIKeyBNKAFANHIYTKTN-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.48
Rot. Bonds8

About 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 139633703) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID139633703
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12
InChIInChI=1S/C16H28O7/c1-6-19-10(2)20-8-11-12(17)7-13(21-9-18-5)15-14(11)22-16(3,4)23-15/h10-11,13-15H,6-9H2,1-5H3
InChIKeyBNKAFANHIYTKTN-UHFFFAOYSA-N
XLogP1.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
CID 134864307
(3aS,4R,5aS,7R,8aR,8bR)-7-ethoxy-8b-(2-hydroxypropan-2-yl)-2,2,4-trimethyl-3a,4,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-5-one
CID 139188787
propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
CID 139188788
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10615310
3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid
CID 19010988
2-Hydroxymethyl-3,4-(dimethylmethylenedioxy)-5-(methoxymethoxy)cyclohexanone
CID 19011000
2-Hydroxymethyl-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 19011015
2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760
2-Methylpropyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 57601544
(4R,7'R,7'aS)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 60067832

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 139633703) is 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CCOC(C)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12.
What is the InChIKey of 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is BNKAFANHIYTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-6-19-10(2)20-8-11-12(17)7-13(21-9-18-5)15-14(11)22-16(3,4)23-15/h10-11,13-15H,6-9H2,1-5H3.
What are the key properties of 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 332.39 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 139633703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).