methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C29H40B2N2O9 — CID 157354899

IUPACmethane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC.C.C.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.C[N+]12CC(=O)O[B-]1(C1OC1c1ccccc1)OC(=O)C2
InChIInChI=1S/C13H14BNO5.C13H14BNO4.3CH4/c1-15-7-10(16)19-14(15,20-11(17)8-15)13-12(18-13)9-5-3-2-4-6-9;1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;;;/h2-6,12-13H,7-8H2,1H3;2-8H,9-10H2,1H3;3*1H4/b;8-7+;;;
InChIKeyBHYUKUBLXRDBSH-OINPTWARSA-N
MW582.27 g/mol
LogP2.81
Rot. Bonds4

About methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 157354899) has the molecular formula C29H40B2N2O9 and a molecular weight of 582.27 g/mol. Its IUPAC name is methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Namemethane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID157354899
Molecular FormulaC29H40B2N2O9
Molecular Weight582.27 g/mol
Exact Mass582.29
IUPAC Namemethane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC.C.C.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.C[N+]12CC(=O)O[B-]1(C1OC1c1ccccc1)OC(=O)C2
InChIInChI=1S/C13H14BNO5.C13H14BNO4.3CH4/c1-15-7-10(16)19-14(15,20-11(17)8-15)13-12(18-13)9-5-3-2-4-6-9;1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;;;/h2-6,12-13H,7-8H2,1H3;2-8H,9-10H2,1H3;3*1H4/b;8-7+;;;
InChIKeyBHYUKUBLXRDBSH-OINPTWARSA-N
XLogP2.81
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Related Compounds

5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;methane
CID 160783028
carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid
CID 159387092
(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione
CID 153438590
5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123946950
5-[[(2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(2-phenylethenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123404989
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429980
(2S,3S)-3-phenyl-N-[(Z)-2-phenylethenyl]oxirane-2-carboxamide
CID 135914517
[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
CID 5318092
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
ethanol;3-phenylprop-2-enoic acid
CID 158830805

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 157354899) is methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is C.C.C.C[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.C[N+]12CC(=O)O[B-]1(C1OC1c1ccccc1)OC(=O)C2.
What is the InChIKey of methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is BHYUKUBLXRDBSH-OINPTWARSA-N. The full InChI is InChI=1S/C13H14BNO5.C13H14BNO4.3CH4/c1-15-7-10(16)19-14(15,20-11(17)8-15)13-12(18-13)9-5-3-2-4-6-9;1-15-9-12(16)18-14(15,19-13(17)10-15)8-7-11-5-3-2-4-6-11;;;/h2-6,12-13H,7-8H2,1H3;2-8H,9-10H2,1H3;3*1H4/b;8-7+;;;.
What are the key properties of methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 582.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 157354899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).