1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one

C13H18O2 — CID 14006245

IUPAC1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one
SMILESCC1(C)C2CCC1(C)C1(C=CC(=O)O1)C2
InChIInChI=1S/C13H18O2/c1-11(2)9-4-6-12(11,3)13(8-9)7-5-10(14)15-13/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZZAHICOKVKYSDR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.68
Rot. Bonds

About 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one

1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one (PubChem CID 14006245) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one.

Molecular Properties

Compound Name1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one
PubChem CID14006245
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one
SMILESCC1(C)C2CCC1(C)C1(C=CC(=O)O1)C2
InChIInChI=1S/C13H18O2/c1-11(2)9-4-6-12(11,3)13(8-9)7-5-10(14)15-13/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZZAHICOKVKYSDR-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one?
The IUPAC name of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one (CID 14006245) is 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one.
What is the SMILES notation for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one?
The canonical SMILES for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one is CC1(C)C2CCC1(C)C1(C=CC(=O)O1)C2.
What is the InChIKey of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one?
The InChIKey is ZZAHICOKVKYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(2)9-4-6-12(11,3)13(8-9)7-5-10(14)15-13/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one?
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one has a molecular weight of 206.28 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,5'-furan]-2'-one is sourced from PubChem (CID 14006245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).