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

C15H24O5 — CID 57130574

IUPACmethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CCC(C)[C@@H]12
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/t9?,10?,11-,13-,15+/m1/s1
InChIKeyKHGPIXUHVUATRO-FQDWMPQESA-N
MW284.35 g/mol
LogP2.46
Rot. Bonds5

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

methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 57130574) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID57130574
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CCC(C)[C@@H]12
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/t9?,10?,11-,13-,15+/m1/s1
InChIKeyKHGPIXUHVUATRO-FQDWMPQESA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 57130574) is methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CCC(C)[C@@H]12.
What is the InChIKey of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is KHGPIXUHVUATRO-FQDWMPQESA-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/t9?,10?,11-,13-,15+/m1/s1.
What are the key properties of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aR)-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 (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 57130574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).