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

C23H32BNO4 — CID 123367444

IUPAC3-[[(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
SMILESCC(=O)C[N+]1(C[C@H]2CC[C@@H]3C[C@H]2C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C23H32BNO4/c1-17(26)14-25(15-19-9-10-20-13-21(19)23(20,2)3)16-22(27)29-24(25,28)12-11-18-7-5-4-6-8-18/h4-8,11-12,19-21,28H,9-10,13-16H2,1-3H3/t19-,20-,21-,24?,25?/m1/s1
InChIKeyHKBPSSPDYAVIQE-QRBIAZQESA-N
MW397.32 g/mol
LogP3.21
Rot. Bonds6

About 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

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 (PubChem CID 123367444) has the molecular formula C23H32BNO4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID123367444
Molecular FormulaC23H32BNO4
Molecular Weight397.32 g/mol
Exact Mass397.24
IUPAC Name3-[[(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
SMILESCC(=O)C[N+]1(C[C@H]2CC[C@@H]3C[C@H]2C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C23H32BNO4/c1-17(26)14-25(15-19-9-10-20-13-21(19)23(20,2)3)16-22(27)29-24(25,28)12-11-18-7-5-4-6-8-18/h4-8,11-12,19-21,28H,9-10,13-16H2,1-3H3/t19-,20-,21-,24?,25?/m1/s1
InChIKeyHKBPSSPDYAVIQE-QRBIAZQESA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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
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
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123521225
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
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
3-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-3-(2-oxopropyl)-2-[(E)-2-phenylethenyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 140637613
2-[(E)-2-phenylethenyl]-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[N+]1(C[C@H]2CC[C@@H]3C[C@H]2C3(C)C)CC(=O)O[B-]1(O)C=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HKBPSSPDYAVIQE-QRBIAZQESA-N. The full InChI is InChI=1S/C23H32BNO4/c1-17(26)14-25(15-19-9-10-20-13-21(19)23(20,2)3)16-22(27)29-24(25,28)12-11-18-7-5-4-6-8-18/h4-8,11-12,19-21,28H,9-10,13-16H2,1-3H3/t19-,20-,21-,24?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123367444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).