diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate

C19H24O5 — CID 102167404

IUPACdiethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate
SMILESC=C1CC=C2COCC2=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C19H24O5/c1-4-23-17(20)19(18(21)24-5-2)8-14-12(3)6-7-13-10-22-11-16(13)15(14)9-19/h7,14H,3-6,8-11H2,1-2H3
InChIKeyYUIXINMRIUUZGZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.72
Rot. Bonds4

About diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate

diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate (PubChem CID 102167404) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate
PubChem CID102167404
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate
SMILESC=C1CC=C2COCC2=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C19H24O5/c1-4-23-17(20)19(18(21)24-5-2)8-14-12(3)6-7-13-10-22-11-16(13)15(14)9-19/h7,14H,3-6,8-11H2,1-2H3
InChIKeyYUIXINMRIUUZGZ-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate with MolForge

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Related Compounds

diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101380709
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 4-methyl-1,3,6,8-tetrahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
CID 11088426
diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
CID 16751754
diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937129
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 135068520

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate?
The IUPAC name of diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate (CID 102167404) is diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate.
What is the SMILES notation for diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate?
The canonical SMILES for diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate is C=C1CC=C2COCC2=C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate?
The InChIKey is YUIXINMRIUUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-23-17(20)19(18(21)24-5-2)8-14-12(3)6-7-13-10-22-11-16(13)15(14)9-19/h7,14H,3-6,8-11H2,1-2H3.
What are the key properties of diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate?
diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate is sourced from PubChem (CID 102167404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).