6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one

C14H24O6 — CID 67812445

IUPAC6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
SMILESCCOC(C)OC1CC(=O)C2(CO)OCOC2(C)C1C
InChIInChI=1S/C14H24O6/c1-5-17-10(3)20-11-6-12(16)14(7-15)13(4,9(11)2)18-8-19-14/h9-11,15H,5-8H2,1-4H3
InChIKeyBKNPSNIQEFQESH-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.86
Rot. Bonds5

About 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one

6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one (PubChem CID 67812445) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
PubChem CID67812445
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
SMILESCCOC(C)OC1CC(=O)C2(CO)OCOC2(C)C1C
InChIInChI=1S/C14H24O6/c1-5-17-10(3)20-11-6-12(16)14(7-15)13(4,9(11)2)18-8-19-14/h9-11,15H,5-8H2,1-4H3
InChIKeyBKNPSNIQEFQESH-UHFFFAOYSA-N
XLogP0.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The IUPAC name of 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one (CID 67812445) is 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one.
What is the SMILES notation for 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The canonical SMILES for 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one is CCOC(C)OC1CC(=O)C2(CO)OCOC2(C)C1C.
What is the InChIKey of 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The InChIKey is BKNPSNIQEFQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-17-10(3)20-11-6-12(16)14(7-15)13(4,9(11)2)18-8-19-14/h9-11,15H,5-8H2,1-4H3.
What are the key properties of 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one has a molecular weight of 288.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one is sourced from PubChem (CID 67812445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).