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

C13H18O3 — CID 4534941

IUPAC6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC1(CCCO1)C2
InChIInChI=1S/C13H18O3/c1-12(2)7-10(14)9-6-13(4-3-5-15-13)16-11(9)8-12/h3-8H2,1-2H3
InChIKeyRSMFUYUAMYESDM-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds

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

6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one (PubChem CID 4534941) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one.

Molecular Properties

Compound Name6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one
PubChem CID4534941
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC1(CCCO1)C2
InChIInChI=1S/C13H18O3/c1-12(2)7-10(14)9-6-13(4-3-5-15-13)16-11(9)8-12/h3-8H2,1-2H3
InChIKeyRSMFUYUAMYESDM-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one?
The IUPAC name of 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one (CID 4534941) is 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one.
What is the SMILES notation for 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one?
The canonical SMILES for 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one is CC1(C)CC(=O)C2=C(C1)OC1(CCCO1)C2.
What is the InChIKey of 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one?
The InChIKey is RSMFUYUAMYESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)7-10(14)9-6-13(4-3-5-15-13)16-11(9)8-12/h3-8H2,1-2H3.
What are the key properties of 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one?
6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one is sourced from PubChem (CID 4534941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).