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

C12H20O6 — CID 67850389

IUPAC3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
SMILESCOCOC1CC(=O)C2(CO)OCOC2(C)C1C
InChIInChI=1S/C12H20O6/c1-8-9(16-6-15-3)4-10(14)12(5-13)11(8,2)17-7-18-12/h8-9,13H,4-7H2,1-3H3
InChIKeyHXLLKLCXGGSJHE-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.08
Rot. Bonds4

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

3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one (PubChem CID 67850389) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
PubChem CID67850389
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
SMILESCOCOC1CC(=O)C2(CO)OCOC2(C)C1C
InChIInChI=1S/C12H20O6/c1-8-9(16-6-15-3)4-10(14)12(5-13)11(8,2)17-7-18-12/h8-9,13H,4-7H2,1-3H3
InChIKeyHXLLKLCXGGSJHE-UHFFFAOYSA-N
XLogP0.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.08
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 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The IUPAC name of 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one (CID 67850389) is 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one.
What is the SMILES notation for 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The canonical SMILES for 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one is COCOC1CC(=O)C2(CO)OCOC2(C)C1C.
What is the InChIKey of 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
The InChIKey is HXLLKLCXGGSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-8-9(16-6-15-3)4-10(14)12(5-13)11(8,2)17-7-18-12/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one?
3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one has a molecular weight of 260.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one is sourced from PubChem (CID 67850389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).