methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate

C17H20O3 — CID 135023266

IUPACmethyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate
SMILESCOC(=O)[C@@]12OC(c3ccccc3)=C[C@]1(C)CC[C@H]2C
InChIInChI=1S/C17H20O3/c1-12-9-10-16(2)11-14(13-7-5-4-6-8-13)20-17(12,16)15(18)19-3/h4-8,11-12H,9-10H2,1-3H3/t12-,16+,17-/m1/s1
InChIKeyJEHAIZCTEGFFNA-OAUYIBNBSA-N
MW272.34 g/mol
LogP3.41
Rot. Bonds2

About methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate

methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate (PubChem CID 135023266) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate
PubChem CID135023266
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate
SMILESCOC(=O)[C@@]12OC(c3ccccc3)=C[C@]1(C)CC[C@H]2C
InChIInChI=1S/C17H20O3/c1-12-9-10-16(2)11-14(13-7-5-4-6-8-13)20-17(12,16)15(18)19-3/h4-8,11-12H,9-10H2,1-3H3/t12-,16+,17-/m1/s1
InChIKeyJEHAIZCTEGFFNA-OAUYIBNBSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate with MolForge

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Related Compounds

dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
trans-dimethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-methylcyclopentane-1,1-dicarboxylate
CID 102278456
methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate
CID 15973978
dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate
CID 135028000
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 134962694
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate?
The IUPAC name of methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate (CID 135023266) is methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate.
What is the SMILES notation for methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate?
The canonical SMILES for methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate is COC(=O)[C@@]12OC(c3ccccc3)=C[C@]1(C)CC[C@H]2C.
What is the InChIKey of methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate?
The InChIKey is JEHAIZCTEGFFNA-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H20O3/c1-12-9-10-16(2)11-14(13-7-5-4-6-8-13)20-17(12,16)15(18)19-3/h4-8,11-12H,9-10H2,1-3H3/t12-,16+,17-/m1/s1.
What are the key properties of methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate?
methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6R,6aS)-3a,6-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[b]furan-6a-carboxylate is sourced from PubChem (CID 135023266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).