spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one

C12H12O3 — CID 68754708

IUPACspiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one
SMILESO=C1C2CCC=CC2OC12C=COC=C2
InChIInChI=1S/C12H12O3/c13-11-9-3-1-2-4-10(9)15-12(11)5-7-14-8-6-12/h2,4-10H,1,3H2
InChIKeyAJWRYRXEIPSVJL-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.72
Rot. Bonds

About spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one

spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one (PubChem CID 68754708) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one.

Molecular Properties

Compound Namespiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one
PubChem CID68754708
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Namespiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one
SMILESO=C1C2CCC=CC2OC12C=COC=C2
InChIInChI=1S/C12H12O3/c13-11-9-3-1-2-4-10(9)15-12(11)5-7-14-8-6-12/h2,4-10H,1,3H2
InChIKeyAJWRYRXEIPSVJL-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one?
The IUPAC name of spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one (CID 68754708) is spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one.
What is the SMILES notation for spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one?
The canonical SMILES for spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one is O=C1C2CCC=CC2OC12C=COC=C2.
What is the InChIKey of spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one?
The InChIKey is AJWRYRXEIPSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-11-9-3-1-2-4-10(9)15-12(11)5-7-14-8-6-12/h2,4-10H,1,3H2.
What are the key properties of spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one?
spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one has a molecular weight of 204.23 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one is sourced from PubChem (CID 68754708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).