2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

C23H32BNO4 — CID 123674421

IUPAC2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C23H32BNO4/c1-16(26)14-25(21-13-19-12-20(17(21)2)23(19,3)4)15-22(27)29-24(25,28)11-10-18-8-6-5-7-9-18/h5-11,17,19-21,28H,12-15H2,1-4H3/t17-,19+,20-,21-,24?,25?/m1/s1
InChIKeyYJIPMLKLORRICA-PLMNYMAHSA-N
MW397.32 g/mol
LogP3.20
Rot. Bonds5

About 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (PubChem CID 123674421) has the molecular formula C23H32BNO4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
PubChem CID123674421
Molecular FormulaC23H32BNO4
Molecular Weight397.32 g/mol
Exact Mass397.24
IUPAC Name2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C23H32BNO4/c1-16(26)14-25(21-13-19-12-20(17(21)2)23(19,3)4)15-22(27)29-24(25,28)11-10-18-8-6-5-7-9-18/h5-11,17,19-21,28H,12-15H2,1-4H3/t17-,19+,20-,21-,24?,25?/m1/s1
InChIKeyYJIPMLKLORRICA-PLMNYMAHSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one with MolForge

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Related Compounds

1-[(E)-2-phenylethenyl]-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 56590595
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 56590734
5-[[(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 123233923
3-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123367444
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-(2-phenylethenyl)-5-[(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 123485548
2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123491981
(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
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123521225
1-(2-phenylethenyl)-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 123868047
2-hydroxy-3-(2-oxopropyl)-2-[(E)-2-phenylethenyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 140637600
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-[(E)-2-phenylethenyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 140637612

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The IUPAC name of 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (CID 123674421) is 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.
What is the SMILES notation for 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The canonical SMILES for 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is CC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1.
What is the InChIKey of 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The InChIKey is YJIPMLKLORRICA-PLMNYMAHSA-N. The full InChI is InChI=1S/C23H32BNO4/c1-16(26)14-25(21-13-19-12-20(17(21)2)23(19,3)4)15-22(27)29-24(25,28)11-10-18-8-6-5-7-9-18/h5-11,17,19-21,28H,12-15H2,1-4H3/t17-,19+,20-,21-,24?,25?/m1/s1.
What are the key properties of 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one has a molecular weight of 397.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is sourced from PubChem (CID 123674421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).