ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate

C13H20O6 — CID 540795

IUPACethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate
SMILESCCOC(=O)CC1OCC2(CO2)C2OC(C)(C)OC12
InChIInChI=1S/C13H20O6/c1-4-15-9(14)5-8-10-11(19-12(2,3)18-10)13(6-16-8)7-17-13/h8,10-11H,4-7H2,1-3H3
InChIKeyPHLVIWSGMVCKAC-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.63
Rot. Bonds3

About ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate

ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate (PubChem CID 540795) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate
PubChem CID540795
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate
SMILESCCOC(=O)CC1OCC2(CO2)C2OC(C)(C)OC12
InChIInChI=1S/C13H20O6/c1-4-15-9(14)5-8-10-11(19-12(2,3)18-10)13(6-16-8)7-17-13/h8,10-11H,4-7H2,1-3H3
InChIKeyPHLVIWSGMVCKAC-UHFFFAOYSA-N
XLogP0.63
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate (CID 540795) is ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate is CCOC(=O)CC1OCC2(CO2)C2OC(C)(C)OC12.
What is the InChIKey of ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate?
The InChIKey is PHLVIWSGMVCKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-15-9(14)5-8-10-11(19-12(2,3)18-10)13(6-16-8)7-17-13/h8,10-11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate?
ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate has a molecular weight of 272.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7,2'-oxirane]-4-yl)acetate is sourced from PubChem (CID 540795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).