2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane

C17H20O2 — CID 101236572

IUPAC2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
SMILESC1=C[C@H]2CC[C@@H]1[C@@H](C1OCCO1)[C@@H]2c1ccccc1
InChIInChI=1S/C17H20O2/c1-2-4-12(5-3-1)15-13-6-8-14(9-7-13)16(15)17-18-10-11-19-17/h1-6,8,13-17H,7,9-11H2/t13-,14+,15+,16+/m0/s1
InChIKeyRUIBTOUIJIFAJN-ZJIFWQFVSA-N
MW256.34 g/mol
LogP3.36
Rot. Bonds2

About 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane

2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane (PubChem CID 101236572) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
PubChem CID101236572
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
SMILESC1=C[C@H]2CC[C@@H]1[C@@H](C1OCCO1)[C@@H]2c1ccccc1
InChIInChI=1S/C17H20O2/c1-2-4-12(5-3-1)15-13-6-8-14(9-7-13)16(15)17-18-10-11-19-17/h1-6,8,13-17H,7,9-11H2/t13-,14+,15+,16+/m0/s1
InChIKeyRUIBTOUIJIFAJN-ZJIFWQFVSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane with MolForge

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Related Compounds

2-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)-1,3-dioxolane
CID 72810386
7-phenyl-2,5-dioxabicyclo[4.1.0]heptane
CID 12910404
2-(3-phenyloxiran-2-yl)-1,3-dioxolane
CID 15785878
(1S,6S)-10-phenylbicyclo[4.3.1]deca-2,4-diene
CID 98158916
2-phenyloxirane
CID 7276
(2R,3S,4S,5R)-2,3,4,5-tetraphenyloxolane
CID 102288914
(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one
CID 10822148
5-bromo-6-phenylbicyclo[2.2.1]hept-2-ene
CID 67143364
4,10-diphenyl-1,5,7,11-tetraoxaspiro[5.5]undecane
CID 18766936
ethane;2-phenyloxirane
CID 54171856
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
(4S,5S)-4,5-diphenyl-2-[(1R,2S,3S,4S)-3-propan-2-yl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
CID 11810532

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The IUPAC name of 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane (CID 101236572) is 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane is C1=C[C@H]2CC[C@@H]1[C@@H](C1OCCO1)[C@@H]2c1ccccc1.
What is the InChIKey of 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
The InChIKey is RUIBTOUIJIFAJN-ZJIFWQFVSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-4-12(5-3-1)15-13-6-8-14(9-7-13)16(15)17-18-10-11-19-17/h1-6,8,13-17H,7,9-11H2/t13-,14+,15+,16+/m0/s1.
What are the key properties of 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane?
2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane has a molecular weight of 256.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 101236572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).