methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C15H15FO4 — CID 135066797

IUPACmethyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(F)cc1)OC2=O
InChIInChI=1S/C15H15FO4/c1-19-13(17)15-8-2-3-11(15)12(20-14(15)18)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,15-/m0/s1
InChIKeyRPDRIXGULDZBBL-HUBLWGQQSA-N
MW278.28 g/mol
LogP2.38
Rot. Bonds2

About methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 135066797) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID135066797
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Namemethyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(F)cc1)OC2=O
InChIInChI=1S/C15H15FO4/c1-19-13(17)15-8-2-3-11(15)12(20-14(15)18)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,15-/m0/s1
InChIKeyRPDRIXGULDZBBL-HUBLWGQQSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
3,3,6,6-Tetramethyl-3a-p-tolyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2914114
Methyl 5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837632
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
5-Oxo-2-phenyloxolane-3-carboxylic acid
CID 202845
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(o-fluorophenyl)-, (E)-
CID 21789875
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-fluorophenyl)-, (E)-
CID 21789881
Sodium 5-oxo-2-phenyloxolane-3-carboxylate
CID 23708902
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
ethyl 3-(4-fluorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54581668
ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584603

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 135066797) is methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12CCC[C@H]1[C@H](c1ccc(F)cc1)OC2=O.
What is the InChIKey of methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is RPDRIXGULDZBBL-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H15FO4/c1-19-13(17)15-8-2-3-11(15)12(20-14(15)18)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,15-/m0/s1.
What are the key properties of methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6aR)-1-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 135066797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).