3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one

C13H20O6 — CID 143081093

IUPAC3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1OC1C=CCC(COCO)O1
InChIInChI=1S/C13H20O6/c1-13(2)7-17-12(15)11(13)19-10-5-3-4-9(18-10)6-16-8-14/h3,5,9-11,14H,4,6-8H2,1-2H3
InChIKeyGQNAARNOFDFQMO-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.59
Rot. Bonds5

About 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one

3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one (PubChem CID 143081093) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one
PubChem CID143081093
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1OC1C=CCC(COCO)O1
InChIInChI=1S/C13H20O6/c1-13(2)7-17-12(15)11(13)19-10-5-3-4-9(18-10)6-16-8-14/h3,5,9-11,14H,4,6-8H2,1-2H3
InChIKeyGQNAARNOFDFQMO-UHFFFAOYSA-N
XLogP0.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one (CID 143081093) is 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one is CC1(C)COC(=O)C1OC1C=CCC(COCO)O1.
What is the InChIKey of 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one?
The InChIKey is GQNAARNOFDFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)7-17-12(15)11(13)19-10-5-3-4-9(18-10)6-16-8-14/h3,5,9-11,14H,4,6-8H2,1-2H3.
What are the key properties of 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one?
3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one has a molecular weight of 272.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 143081093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).