2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane

C20H18O — CID 102309455

IUPAC2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
SMILESC(#CC1(c2ccccc2)OC12CCCC2)c1ccccc1
InChIInChI=1S/C20H18O/c1-3-9-17(10-4-1)13-16-20(18-11-5-2-6-12-18)19(21-20)14-7-8-15-19/h1-6,9-12H,7-8,14-15H2
InChIKeyQOKDBEQBTOXIDK-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.28
Rot. Bonds1

About 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane

2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane (PubChem CID 102309455) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane.

Molecular Properties

Compound Name2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
PubChem CID102309455
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
SMILESC(#CC1(c2ccccc2)OC12CCCC2)c1ccccc1
InChIInChI=1S/C20H18O/c1-3-9-17(10-4-1)13-16-20(18-11-5-2-6-12-18)19(21-20)14-7-8-15-19/h1-6,9-12H,7-8,14-15H2
InChIKeyQOKDBEQBTOXIDK-UHFFFAOYSA-N
XLogP4.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
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2-(1-chlorocyclopropyl)ethynylbenzene
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CID 67593041
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
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CID 150731469
(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one
CID 158919384
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CID 102289282
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane?
The IUPAC name of 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane (CID 102309455) is 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane.
What is the SMILES notation for 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane?
The canonical SMILES for 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane is C(#CC1(c2ccccc2)OC12CCCC2)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane?
The InChIKey is QOKDBEQBTOXIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-3-9-17(10-4-1)13-16-20(18-11-5-2-6-12-18)19(21-20)14-7-8-15-19/h1-6,9-12H,7-8,14-15H2.
What are the key properties of 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane?
2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane has a molecular weight of 274.36 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane is sourced from PubChem (CID 102309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).