4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one

C12H16O4 — CID 175943873

IUPAC4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one
SMILESCC1=C2COC(=O)C2(C)CCC12OCCO2
InChIInChI=1S/C12H16O4/c1-8-9-7-14-10(13)11(9,2)3-4-12(8)15-5-6-16-12/h3-7H2,1-2H3
InChIKeyRUVUTSVRIFXDNZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.40
Rot. Bonds

About 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one

4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one (PubChem CID 175943873) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one.

Molecular Properties

Compound Name4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one
PubChem CID175943873
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one
SMILESCC1=C2COC(=O)C2(C)CCC12OCCO2
InChIInChI=1S/C12H16O4/c1-8-9-7-14-10(13)11(9,2)3-4-12(8)15-5-6-16-12/h3-7H2,1-2H3
InChIKeyRUVUTSVRIFXDNZ-UHFFFAOYSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one?
The IUPAC name of 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one (CID 175943873) is 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one.
What is the SMILES notation for 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one?
The canonical SMILES for 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one is CC1=C2COC(=O)C2(C)CCC12OCCO2.
What is the InChIKey of 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one?
The InChIKey is RUVUTSVRIFXDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-9-7-14-10(13)11(9,2)3-4-12(8)15-5-6-16-12/h3-7H2,1-2H3.
What are the key properties of 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one?
4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one has a molecular weight of 224.26 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4',7'a-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-3H-2-benzofuran]-1'-one is sourced from PubChem (CID 175943873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).