methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C15H24O5 — CID 20652223

IUPACmethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)OC1OC=C(C(=O)OC)C2CCC(C)C12
InChIInChI=1S/C15H24O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h8-11,13,15H,5-7H2,1-4H3
InChIKeyKHGPIXUHVUATRO-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.46
Rot. Bonds5

About methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652223) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652223
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)OC1OC=C(C(=O)OC)C2CCC(C)C12
InChIInChI=1S/C15H24O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h8-11,13,15H,5-7H2,1-4H3
InChIKeyKHGPIXUHVUATRO-UHFFFAOYSA-N
XLogP2.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

Valdiate
CID 129715809
7-Deoxyloganetin
CID 10262598
7-Deoxyloganetate
CID 25203532
Verbenalol
CID 12444745
[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
CID 101288297
Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-1-yl ester, [1S-(1alpha,4aalpha,7alpha,7aalpha)]-
CID 101681746
7-Deoxyloganetic acid
CID 25203533
[(1S,7S)-7-methyl-1-(3-methylbutanoyloxy)-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 137661478
[(1R,4aR,7R,7aS)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
CID 162950363
Deoxyloganin tetraacetate
CID 443329
8-Epideoxyloganin tetraacetate
CID 443333
Methyl 1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 368157

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652223) is methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)OC1OC=C(C(=O)OC)C2CCC(C)C12.
What is the InChIKey of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is KHGPIXUHVUATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-10(3)20-15-13-9(2)6-7-11(13)12(8-19-15)14(16)17-4/h8-11,13,15H,5-7H2,1-4H3.
What are the key properties of methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.46, 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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).