methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate

C13H16O4 — CID 89464849

IUPACmethyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)C12CC(=O)OC1C1=C(CCCC1)C2
InChIInChI=1S/C13H16O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h11H,2-7H2,1H3
InChIKeyROEHWVUJPSKNII-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.74
Rot. Bonds1

About methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate

methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate (PubChem CID 89464849) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
PubChem CID89464849
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)C12CC(=O)OC1C1=C(CCCC1)C2
InChIInChI=1S/C13H16O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h11H,2-7H2,1H3
InChIKeyROEHWVUJPSKNII-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate (CID 89464849) is methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate is COC(=O)C12CC(=O)OC1C1=C(CCCC1)C2.
What is the InChIKey of methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The InChIKey is ROEHWVUJPSKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h11H,2-7H2,1H3.
What are the key properties of methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate?
methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89464849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).