2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne

C25H28O2 — CID 102112081

IUPAC2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne
SMILESC1#CC2(CCC(CCc3ccccc3)(CCc3ccccc3)O2)OCCC1
InChIInChI=1S/C25H28O2/c1-4-10-22(11-5-1)14-17-24(18-15-23-12-6-2-7-13-23)19-20-25(27-24)16-8-3-9-21-26-25/h1-2,4-7,10-13H,3,9,14-15,17-21H2
InChIKeyOVNVTBQXVSPNNI-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.31
Rot. Bonds6

About 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne

2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne (PubChem CID 102112081) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne.

Molecular Properties

Compound Name2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne
PubChem CID102112081
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne
SMILESC1#CC2(CCC(CCc3ccccc3)(CCc3ccccc3)O2)OCCC1
InChIInChI=1S/C25H28O2/c1-4-10-22(11-5-1)14-17-24(18-15-23-12-6-2-7-13-23)19-20-25(27-24)16-8-3-9-21-26-25/h1-2,4-7,10-13H,3,9,14-15,17-21H2
InChIKeyOVNVTBQXVSPNNI-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne?
The IUPAC name of 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne (CID 102112081) is 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne.
What is the SMILES notation for 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne?
The canonical SMILES for 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne is C1#CC2(CCC(CCc3ccccc3)(CCc3ccccc3)O2)OCCC1.
What is the InChIKey of 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne?
The InChIKey is OVNVTBQXVSPNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-4-10-22(11-5-1)14-17-24(18-15-23-12-6-2-7-13-23)19-20-25(27-24)16-8-3-9-21-26-25/h1-2,4-7,10-13H,3,9,14-15,17-21H2.
What are the key properties of 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne?
2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne has a molecular weight of 360.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne is sourced from PubChem (CID 102112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).