diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate

C14H18O6 — CID 85078126

IUPACdiethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
SMILESC=C1C(=O)OC2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C14H18O6/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)20-10(9)7-14/h9-10H,3-7H2,1-2H3
InChIKeyRRVBFODLTUUKKM-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.99
Rot. Bonds4

About diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate

diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate (PubChem CID 85078126) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
PubChem CID85078126
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namediethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
SMILESC=C1C(=O)OC2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C14H18O6/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)20-10(9)7-14/h9-10H,3-7H2,1-2H3
InChIKeyRRVBFODLTUUKKM-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.99
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

(3aS,6R,6aR)-6-Hexyltetrahydro-3-methylenefuro(3,4-b)furan-2,4-dione
CID 10944473
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
CID 21125957
dimethyl (3aS,6aS)-3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
CID 101774469
(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
CID 134996781
6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylic acid
CID 18374001
1,3-Dimethyl-8-methylidene-6,11-dioxatetracyclo[8.4.0.02,12.05,9]tetradecane-7,14-dione
CID 69867686
diethyl 6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 85068629
[4-(Methoxymethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-yl] 2-methylprop-2-enoate
CID 89795975
diethyl (3aR,6aR)-6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 9922211
diethyl (3aR,6aR)-3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
CID 9965569
diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 11278316
dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
CID 46188971

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate?
The IUPAC name of diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate (CID 85078126) is diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate is C=C1C(=O)OC2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate?
The InChIKey is RRVBFODLTUUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)20-10(9)7-14/h9-10H,3-7H2,1-2H3.
What are the key properties of diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate?
diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate is sourced from PubChem (CID 85078126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).