1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C16H24B2N2O8 — CID 158429979

IUPAC1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC=C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C9H14BNO4.C7H10BNO4/c1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10;1-3-8-9(2,4-6(10)12-8)5-7(11)13-8/h6-7H,3-5H2,1-2H3;3H,1,4-5H2,2H3/t6-,7-,10?,11?;/m1./s1
InChIKeyHBNONJJTWZWQJW-BIBMEONPSA-N
MW394.00 g/mol
LogP-0.89
Rot. Bonds2

About 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 158429979) has the molecular formula C16H24B2N2O8 and a molecular weight of 394.00 g/mol. Its IUPAC name is 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID158429979
Molecular FormulaC16H24B2N2O8
Molecular Weight394.00 g/mol
Exact Mass394.17
IUPAC Name1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC=C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C9H14BNO4.C7H10BNO4/c1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10;1-3-8-9(2,4-6(10)12-8)5-7(11)13-8/h6-7H,3-5H2,1-2H3;3H,1,4-5H2,2H3/t6-,7-,10?,11?;/m1./s1
InChIKeyHBNONJJTWZWQJW-BIBMEONPSA-N
XLogP-0.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Related Compounds

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
5-methyl-1-[(1E,3Z)-penta-1,3-dienyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 159866882
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
1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 130067298
1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 71503694
1-[(E)-prop-1-enyl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 139116593
1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one
CID 88530566
5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one
CID 163840809
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
2-ethenyl-4-methyl-9-oxabicyclo[3.3.1]nonane-1,5-diol
CID 85352913
1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 158569149
(3S,4S)-4-ethenyl-3-methyloxetan-2-one
CID 102065202

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 158429979) is 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is C=C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.
What is the InChIKey of 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is HBNONJJTWZWQJW-BIBMEONPSA-N. The full InChI is InChI=1S/C9H14BNO4.C7H10BNO4/c1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10;1-3-8-9(2,4-6(10)12-8)5-7(11)13-8/h6-7H,3-5H2,1-2H3;3H,1,4-5H2,2H3/t6-,7-,10?,11?;/m1./s1.
What are the key properties of 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 394.00 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 158429979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).