2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane

C22H26O — CID 72711714

IUPAC2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(CCC2CCC(CCc3ccccc3)C3OC23)cc1
InChIInChI=1S/C22H26O/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-22)14-12-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2
InChIKeyOMSPOUKJKXQRRY-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.05
Rot. Bonds6

About 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane

2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 72711714) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID72711714
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(CCC2CCC(CCc3ccccc3)C3OC23)cc1
InChIInChI=1S/C22H26O/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-22)14-12-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2
InChIKeyOMSPOUKJKXQRRY-UHFFFAOYSA-N
XLogP5.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
cis-(1S,2R)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754802
cis-(1R,2S)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754803
2-(2-phenylethyl)oxetane
CID 13354102
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
CID 177484094
(2R,5S)-5-(2-phenylethyl)oxolan-2-ol
CID 86339415
2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
CID 102318249
2-phenylethylcyclooctane
CID 54073487
trans-(2R,3S)-2-methyl-3-(2-phenylethyl)cyclopentan-1-one
CID 102302633
4-(2-phenylethyl)thiolan-3-amine
CID 75355570
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane (CID 72711714) is 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane is c1ccc(CCC2CCC(CCc3ccccc3)C3OC23)cc1.
What is the InChIKey of 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is OMSPOUKJKXQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-22)14-12-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2.
What are the key properties of 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane?
2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 306.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 72711714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).