methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate

C16H18O4 — CID 102294596

IUPACmethyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C)[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C16H18O4/c1-15-9-6-10-16(15,13(17)19-2)14(18)20-12(15)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyLSFAPEKYKWTFSD-KCXAZCMYSA-N
MW274.32 g/mol
LogP2.63
Rot. Bonds2

About methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate

methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate (PubChem CID 102294596) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
PubChem CID102294596
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C)[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C16H18O4/c1-15-9-6-10-16(15,13(17)19-2)14(18)20-12(15)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyLSFAPEKYKWTFSD-KCXAZCMYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
CID 177446641
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
methyl 3-benzhydryl-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 12010021
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
CID 116990928
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
dimethyl (2S,5S)-3-methyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 10043756
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate (CID 102294596) is methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12CCC[C@@]1(C)[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate?
The InChIKey is LSFAPEKYKWTFSD-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H18O4/c1-15-9-6-10-16(15,13(17)19-2)14(18)20-12(15)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-,15+,16+/m1/s1.
What are the key properties of methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate?
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.63, 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)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102294596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).