cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate

C15H13CsO3 — CID 154711262

IUPACcesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate
SMILESC[C@@]1([O-])C=CC(=O)[C@]2(/C=C/c3ccccc3)O[C@@H]21.[Cs+]
InChIInChI=1S/C15H13O3.Cs/c1-14(17)9-8-12(16)15(13(14)18-15)10-7-11-5-3-2-4-6-11;/h2-10,13H,1H3;/q-1;+1/b10-7+;/t13-,14-,15+;/m1./s1
InChIKeyUBLOPZADDMYGFI-ZCYUHSGVSA-N
MW374.17 g/mol
LogP-1.90
Rot. Bonds2

About cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate

cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate (PubChem CID 154711262) has the molecular formula C15H13CsO3 and a molecular weight of 374.17 g/mol. Its IUPAC name is cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate.

Molecular Properties

Compound Namecesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate
PubChem CID154711262
Molecular FormulaC15H13CsO3
Molecular Weight374.17 g/mol
Exact Mass373.99
IUPAC Namecesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate
SMILESC[C@@]1([O-])C=CC(=O)[C@]2(/C=C/c3ccccc3)O[C@@H]21.[Cs+]
InChIInChI=1S/C15H13O3.Cs/c1-14(17)9-8-12(16)15(13(14)18-15)10-7-11-5-3-2-4-6-11;/h2-10,13H,1H3;/q-1;+1/b10-7+;/t13-,14-,15+;/m1./s1
InChIKeyUBLOPZADDMYGFI-ZCYUHSGVSA-N
XLogP-1.90
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate with MolForge

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Launch Full Analysis

Related Compounds

7a-[(Z)-2-phenylethenyl]-1aH-oxireno[2,3-b]chromen-7-one
CID 46742719
(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
CID 125479499
(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 101007824
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
(1S,5R,6R)-6-ethenyl-1-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 10513426
1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 154106781
acetic acid;stilbene
CID 172803728
3-methyl-3-[(E)-2-phenylethenyl]benzo[g][2]benzofuran-1-one
CID 122377823
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
2-methyl-2-[(E)-2-phenylethenyl]phenanthro[9,10-d][1,3]dioxole
CID 177393506
1-N,1-N,2-N,2-N-tetraphenyl-1-[(E)-2-phenylethenyl]cyclohexa-3,5-diene-1,2-diamine
CID 154732515

Frequently Asked Questions

What is the IUPAC name of cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate?
The IUPAC name of cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate (CID 154711262) is cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate.
What is the SMILES notation for cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate?
The canonical SMILES for cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate is C[C@@]1([O-])C=CC(=O)[C@]2(/C=C/c3ccccc3)O[C@@H]21.[Cs+].
What is the InChIKey of cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate?
The InChIKey is UBLOPZADDMYGFI-ZCYUHSGVSA-N. The full InChI is InChI=1S/C15H13O3.Cs/c1-14(17)9-8-12(16)15(13(14)18-15)10-7-11-5-3-2-4-6-11;/h2-10,13H,1H3;/q-1;+1/b10-7+;/t13-,14-,15+;/m1./s1.
What are the key properties of cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate?
cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate has a molecular weight of 374.17 g/mol, XLogP of -1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate is sourced from PubChem (CID 154711262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).