(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate

C11H12O4 — CID 59711474

IUPAC(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C11H12O4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13/h3,5,7-9H,1,4H2,2H3
InChIKeyXBPJBUHXOQTZEA-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.98
Rot. Bonds2

About (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate

(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate (PubChem CID 59711474) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate
PubChem CID59711474
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C11H12O4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13/h3,5,7-9H,1,4H2,2H3
InChIKeyXBPJBUHXOQTZEA-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate (CID 59711474) is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(=O)OC2C=CCC21.
What is the InChIKey of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate?
The InChIKey is XBPJBUHXOQTZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13/h3,5,7-9H,1,4H2,2H3.
What are the key properties of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate?
(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate has a molecular weight of 208.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 59711474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).