ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate

C17H19FO3 — CID 162418843

IUPACethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H]2C=CO[C@]21c1ccc(F)cc1
InChIInChI=1S/C17H19FO3/c1-3-20-15(19)16(2)10-8-13-9-11-21-17(13,16)12-4-6-14(18)7-5-12/h4-7,9,11,13H,3,8,10H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyYOMVQSALXLXKIC-RRQGHBQHSA-N
MW290.33 g/mol
LogP3.54
Rot. Bonds3

About ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate

ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate (PubChem CID 162418843) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
PubChem CID162418843
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Nameethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H]2C=CO[C@]21c1ccc(F)cc1
InChIInChI=1S/C17H19FO3/c1-3-20-15(19)16(2)10-8-13-9-11-21-17(13,16)12-4-6-14(18)7-5-12/h4-7,9,11,13H,3,8,10H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyYOMVQSALXLXKIC-RRQGHBQHSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate with MolForge

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Related Compounds

3a-(4-Fluorophenyl)-3,3,6,6-tetramethyltetrahydrofuro[3,2-b]furan-2,5-dione
CID 3784743
(1S,3aR,8aR,8bR)-1-(4-fluorophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 44561724
methyl (3aS,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548374
Diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate
CID 11088553
ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135066797
methyl (1R,3aS,6aR)-1-(2-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135066798
(5S)-5-(cyclopentylmethyl)-5-(4-fluorophenyl)oxolan-2-one
CID 155935558
3a'-(4-Fluorophenyl)dihydrodispiro[cyclopentane-1,3'-furo[3,2-b]furan-6',1''-cyclopentane]-2',5'-dione
CID 2940957
(1S,3aR,8aR,8bR)-1-(2-fluorophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 122205371
methyl (3aS,8bR)-7-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 101580409
2-Acetyl-2-(benzyloxycarbonyl)-5-fluoro-indane
CID 50906569

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate?
The IUPAC name of ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate (CID 162418843) is ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate.
What is the SMILES notation for ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate?
The canonical SMILES for ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate is CCOC(=O)[C@]1(C)CC[C@H]2C=CO[C@]21c1ccc(F)cc1.
What is the InChIKey of ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate?
The InChIKey is YOMVQSALXLXKIC-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H19FO3/c1-3-20-15(19)16(2)10-8-13-9-11-21-17(13,16)12-4-6-14(18)7-5-12/h4-7,9,11,13H,3,8,10H2,1-2H3/t13-,16-,17+/m0/s1.
What are the key properties of ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate?
ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate has a molecular weight of 290.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate is sourced from PubChem (CID 162418843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).