spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione

C13H14O3 — CID 69259134

IUPACspiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione
SMILESO=C1CCC2(CC1)OC(=O)C1=C2C=CCC1
InChIInChI=1S/C13H14O3/c14-9-5-7-13(8-6-9)11-4-2-1-3-10(11)12(15)16-13/h2,4H,1,3,5-8H2
InChIKeyCTBFSMRNSBQQSH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.07
Rot. Bonds

About spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione

spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione (PubChem CID 69259134) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione.

Molecular Properties

Compound Namespiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione
PubChem CID69259134
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namespiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione
SMILESO=C1CCC2(CC1)OC(=O)C1=C2C=CCC1
InChIInChI=1S/C13H14O3/c14-9-5-7-13(8-6-9)11-4-2-1-3-10(11)12(15)16-13/h2,4H,1,3,5-8H2
InChIKeyCTBFSMRNSBQQSH-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione?
The IUPAC name of spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione (CID 69259134) is spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione.
What is the SMILES notation for spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione?
The canonical SMILES for spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione is O=C1CCC2(CC1)OC(=O)C1=C2C=CCC1.
What is the InChIKey of spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione?
The InChIKey is CTBFSMRNSBQQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-9-5-7-13(8-6-9)11-4-2-1-3-10(11)12(15)16-13/h2,4H,1,3,5-8H2.
What are the key properties of spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione?
spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione has a molecular weight of 218.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6,7-dihydro-2-benzofuran-3,4'-cyclohexane]-1,1'-dione is sourced from PubChem (CID 69259134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).