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

C15H21FO5 — CID 56974884

IUPACmethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12
InChIInChI=1S/C15H21FO5/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,8-9,11,13,15H,4,6-7H2,1-3H3/t9?,11-,13+,15+/m1/s1
InChIKeyVTNGYHUZHCDEIB-LBLBLNHASA-N
MW300.33 g/mol
LogP2.33
Rot. Bonds6

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

methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 56974884) has the molecular formula C15H21FO5 and a molecular weight of 300.33 g/mol. Its IUPAC name is methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID56974884
Molecular FormulaC15H21FO5
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Namemethyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12
InChIInChI=1S/C15H21FO5/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,8-9,11,13,15H,4,6-7H2,1-3H3/t9?,11-,13+,15+/m1/s1
InChIKeyVTNGYHUZHCDEIB-LBLBLNHASA-N
XLogP2.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.33
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'}

Analyze methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 56974884) is methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12.
What is the InChIKey of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is VTNGYHUZHCDEIB-LBLBLNHASA-N. The full InChI is InChI=1S/C15H21FO5/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,8-9,11,13,15H,4,6-7H2,1-3H3/t9?,11-,13+,15+/m1/s1.
What are the key properties of methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.33, 6 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-(fluoromethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 56974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).