dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate

C12H16O5 — CID 46188971

IUPACdimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCO[C@@H]12
InChIInChI=1S/C12H16O5/c1-7-6-12(10(13)15-2,11(14)16-3)8-4-5-17-9(7)8/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyOKJCOUJQQHXPNK-IUCAKERBSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds2

About dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate

dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate (PubChem CID 46188971) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
PubChem CID46188971
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCO[C@@H]12
InChIInChI=1S/C12H16O5/c1-7-6-12(10(13)15-2,11(14)16-3)8-4-5-17-9(7)8/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyOKJCOUJQQHXPNK-IUCAKERBSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.68
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 dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate with MolForge

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Related Compounds

(3aS,4R,6aR)-3a-methoxy-4-(methoxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137645893
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
ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984479
ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984488
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylic acid
CID 18374001
diethyl 6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 85068629
Diethyl 3-methylidene-2-oxo-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,5-dicarboxylate
CID 85078126
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
[(1S,3aS,4S,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10851457

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate (CID 46188971) is dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCO[C@@H]12.
What is the InChIKey of dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate?
The InChIKey is OKJCOUJQQHXPNK-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-6-12(10(13)15-2,11(14)16-3)8-4-5-17-9(7)8/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate?
dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate is sourced from PubChem (CID 46188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).