6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C11H17ClO6 — CID 22081769

IUPAC6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)OC2COC(CO)(OCCCl)C(=O)C2O1
InChIInChI=1S/C11H17ClO6/c1-10(2)17-7-5-16-11(6-13,15-4-3-12)9(14)8(7)18-10/h7-8,13H,3-6H2,1-2H3
InChIKeyUTHSPVJBBZQKSH-UHFFFAOYSA-N
MW280.70 g/mol
LogP0.05
Rot. Bonds4

About 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 22081769) has the molecular formula C11H17ClO6 and a molecular weight of 280.70 g/mol. Its IUPAC name is 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID22081769
Molecular FormulaC11H17ClO6
Molecular Weight280.70 g/mol
Exact Mass280.07
IUPAC Name6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)OC2COC(CO)(OCCCl)C(=O)C2O1
InChIInChI=1S/C11H17ClO6/c1-10(2)17-7-5-16-11(6-13,15-4-3-12)9(14)8(7)18-10/h7-8,13H,3-6H2,1-2H3
InChIKeyUTHSPVJBBZQKSH-UHFFFAOYSA-N
XLogP0.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 22081769) is 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CC1(C)OC2COC(CO)(OCCCl)C(=O)C2O1.
What is the InChIKey of 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is UTHSPVJBBZQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO6/c1-10(2)17-7-5-16-11(6-13,15-4-3-12)9(14)8(7)18-10/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 280.70 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethoxy)-6-(hydroxymethyl)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 22081769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).