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

C17H26BNO4 — CID 139116593

IUPAC1-[(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
SMILESC/C=C/[B-]12OC(=O)C[N+]1([C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)CC(=O)O2
InChIInChI=1S/C17H26BNO4/c1-5-6-18-19(9-15(20)22-18,10-16(21)23-18)14-8-12-7-13(11(14)2)17(12,3)4/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14-,18?,19?/m1/s1
InChIKeyAHBWBJLVCHLCSD-HDZWERQRSA-N
MW319.21 g/mol
LogP2.04
Rot. Bonds2

About 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

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 (PubChem CID 139116593) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139116593
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Name1-[(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
SMILESC/C=C/[B-]12OC(=O)C[N+]1([C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)CC(=O)O2
InChIInChI=1S/C17H26BNO4/c1-5-6-18-19(9-15(20)22-18,10-16(21)23-18)14-8-12-7-13(11(14)2)17(12,3)4/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14-,18?,19?/m1/s1
InChIKeyAHBWBJLVCHLCSD-HDZWERQRSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732165
CID 159995713
CID 159995713
(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123778935
2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene
CID 157161365
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
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
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
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
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one
CID 71345096
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/[B-]12OC(=O)C[N+]1([C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)CC(=O)O2.
What is the InChIKey of 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?
The InChIKey is AHBWBJLVCHLCSD-HDZWERQRSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-5-6-18-19(9-15(20)22-18,10-16(21)23-18)14-8-12-7-13(11(14)2)17(12,3)4/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14-,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 319.21 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139116593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).