methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C15H22O5 — CID 20652224

IUPACmethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)OC1OC=C(C(=O)OC)C2CC=C(C)C12
InChIInChI=1S/C15H22O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h6,8,10-11,13,15H,5,7H2,1-4H3
InChIKeyJISDWEFGTRQKGU-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.38
Rot. Bonds5

About methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652224) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652224
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)OC1OC=C(C(=O)OC)C2CC=C(C)C12
InChIInChI=1S/C15H22O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h6,8,10-11,13,15H,5,7H2,1-4H3
InChIKeyJISDWEFGTRQKGU-UHFFFAOYSA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652224) is methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)OC1OC=C(C(=O)OC)C2CC=C(C)C12.
What is the InChIKey of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is JISDWEFGTRQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h6,8,10-11,13,15H,5,7H2,1-4H3.
What are the key properties of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).