(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene

C17H14O2 — CID 11831839

IUPAC(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@]2(c3ccccc3)C[C@]1(c1ccccc1)OO2
InChIInChI=1S/C17H14O2/c1-3-7-14(8-4-1)16-11-12-17(13-16,19-18-16)15-9-5-2-6-10-15/h1-12H,13H2/t16-,17+
InChIKeySCYNUJRIRVJAQV-CALCHBBNSA-N
MW250.30 g/mol
LogP3.70
Rot. Bonds2

About (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene

(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene (PubChem CID 11831839) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene
PubChem CID11831839
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@]2(c3ccccc3)C[C@]1(c1ccccc1)OO2
InChIInChI=1S/C17H14O2/c1-3-7-14(8-4-1)16-11-12-17(13-16,19-18-16)15-9-5-2-6-10-15/h1-12H,13H2/t16-,17+
InChIKeySCYNUJRIRVJAQV-CALCHBBNSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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(2S)-2-methyl-2-phenyloxirane
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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene (CID 11831839) is (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene is C1=C[C@@]2(c3ccccc3)C[C@]1(c1ccccc1)OO2.
What is the InChIKey of (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene?
The InChIKey is SCYNUJRIRVJAQV-CALCHBBNSA-N. The full InChI is InChI=1S/C17H14O2/c1-3-7-14(8-4-1)16-11-12-17(13-16,19-18-16)15-9-5-2-6-10-15/h1-12H,13H2/t16-,17+.
What are the key properties of (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene?
(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene has a molecular weight of 250.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 11831839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).