diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate

C16H22O6 — CID 11278316

IUPACdiethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
SMILESC=C1C(=O)O[C@]2(CC)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C16H22O6/c1-5-16-9-15(13(18)20-6-2,14(19)21-7-3)8-11(16)10(4)12(17)22-16/h11H,4-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyZWCDWYCBNUXYOF-BDJLRTHQSA-N
MW310.35 g/mol
LogP1.77
Rot. Bonds5

About diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate

diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate (PubChem CID 11278316) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
PubChem CID11278316
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
SMILESC=C1C(=O)O[C@]2(CC)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C16H22O6/c1-5-16-9-15(13(18)20-6-2,14(19)21-7-3)8-11(16)10(4)12(17)22-16/h11H,4-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyZWCDWYCBNUXYOF-BDJLRTHQSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54669754
(1S,2S,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54669755
(3aS,4R,6aR)-3a-methoxy-4-(methoxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137645893
[(3aR,5R,5aS,6R,8aR,9R,9aR)-6-ethoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 44409533
Peruvin acetate
CID 490531
dimethyl (3aS,6aS)-3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
CID 101774469
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
dimethyl (3S)-3-[(2S)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135005698
dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006371
dimethyl (3S)-3-[(2S)-5-ethenyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006372
diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
CID 135009911
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate?
The IUPAC name of diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate (CID 11278316) is diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate is C=C1C(=O)O[C@]2(CC)CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate?
The InChIKey is ZWCDWYCBNUXYOF-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-16-9-15(13(18)20-6-2,14(19)21-7-3)8-11(16)10(4)12(17)22-16/h11H,4-9H2,1-3H3/t11-,16-/m1/s1.
What are the key properties of diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate?
diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate is sourced from PubChem (CID 11278316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).