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

C22H28BNO4 — CID 123404989

IUPAC5-[[(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
SMILESCC1(C)C2C[C@H]1CC[C@@H]2C[N+]12CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C2
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(24,28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/t17-,18-,19?,23?,24?/m1/s1
InChIKeyHLTHLLFGQPYGAL-NORCZCLHSA-N
MW381.28 g/mol
LogP3.18
Rot. Bonds4

About 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

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 (PubChem CID 123404989) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID123404989
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name5-[[(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
SMILESCC1(C)C2C[C@H]1CC[C@@H]2C[N+]12CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C2
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(24,28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/t17-,18-,19?,23?,24?/m1/s1
InChIKeyHLTHLLFGQPYGAL-NORCZCLHSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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
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
(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
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
(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione
CID 153438590
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
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99768891
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-[(E)-2-phenylethenyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 140637612
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine
CID 67751430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2C[C@H]1CC[C@@H]2C[N+]12CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C2.
What is the InChIKey of 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?
The InChIKey is HLTHLLFGQPYGAL-NORCZCLHSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(24,28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-15H2,1-2H3/t17-,18-,19?,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 381.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123404989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).