1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C23H30BNO4 — CID 123763413

IUPAC1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C=Cc1ccccc1
InChIInChI=1S/C23H30BNO4/c1-23(2)18-9-8-17(20(23)12-18)13-25-14-19(21(26)15-25)22(27)29-24(25,28)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-20,28H,8-9,12-15H2,1-2H3/t17?,18-,19?,20?,24?,25?/m1/s1
InChIKeyINCPBCTUSFULPQ-SLLGVGGKSA-N
MW395.31 g/mol
LogP2.82
Rot. Bonds4

About 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123763413) has the molecular formula C23H30BNO4 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID123763413
Molecular FormulaC23H30BNO4
Molecular Weight395.31 g/mol
Exact Mass395.23
IUPAC Name1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C=Cc1ccccc1
InChIInChI=1S/C23H30BNO4/c1-23(2)18-9-8-17(20(23)12-18)13-25-14-19(21(26)15-25)22(27)29-24(25,28)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-20,28H,8-9,12-15H2,1-2H3/t17?,18-,19?,20?,24?,25?/m1/s1
InChIKeyINCPBCTUSFULPQ-SLLGVGGKSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione with MolForge

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Related Compounds

(1S)-2-hydroxy-2-(2-phenylethenyl)-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123245623
1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123441992
(1S)-2-hydroxy-2-(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 123493436
(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123970486
(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732162
1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-[(E)-2-phenylethenyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732163
(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
(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-[(E)-2-phenylethenyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732172
[4-oxo-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-3-carbonyl]oxy-[(E)-2-phenylethenyl]borinic acid
CID 173692647
[1-[[(2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-oxopyrrolidine-3-carbonyl]oxy-[(E)-2-phenylethenyl]borinic acid
CID 173692652

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123763413) is 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is CC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C=Cc1ccccc1.
What is the InChIKey of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is INCPBCTUSFULPQ-SLLGVGGKSA-N. The full InChI is InChI=1S/C23H30BNO4/c1-23(2)18-9-8-17(20(23)12-18)13-25-14-19(21(26)15-25)22(27)29-24(25,28)11-10-16-6-4-3-5-7-16/h3-7,10-11,17-20,28H,8-9,12-15H2,1-2H3/t17?,18-,19?,20?,24?,25?/m1/s1.
What are the key properties of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 395.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123763413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).