(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde

C22H28BNO5 — CID 162410144

IUPAC(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde
SMILESC[C@H]1[C@H](N2CC(=O)OB([C@H](C=O)c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28BNO5/c1-14-17-9-16(22(17,2)3)10-19(14)24-11-20(26)28-23(29-21(27)12-24)18(13-25)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyWUOJBGCAAUMVJG-RSRPTUBKSA-N
MW397.28 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde

(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde (PubChem CID 162410144) has the molecular formula C22H28BNO5 and a molecular weight of 397.28 g/mol. Its IUPAC name is (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde
PubChem CID162410144
Molecular FormulaC22H28BNO5
Molecular Weight397.28 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde
SMILESC[C@H]1[C@H](N2CC(=O)OB([C@H](C=O)c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28BNO5/c1-14-17-9-16(22(17,2)3)10-19(14)24-11-20(26)28-23(29-21(27)12-24)18(13-25)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyWUOJBGCAAUMVJG-RSRPTUBKSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
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-[(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
6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637630
1-[(E)-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 140732166
[2-[hydroxy-[(E)-2-phenylethenyl]boranyl]oxy-2-oxoethyl]-methanidyl-(2-oxopropyl)-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azanium
CID 141648737
6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-6-methanidyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocan-6-ium-4,8-dione
CID 141648744
6-methanidyl-2-[(E)-2-phenylethenyl]-6-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-6-ium-4,8-dione
CID 141648767
2-methyl-2-[(E)-2-phenylethenyl]-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-dioxa-6-aza-2-boranuidacyclooctane-4,8-dione
CID 153438560
6-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxa-6-aza-2-boranuidacyclooctane-4,8-dione
CID 153438581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde?
The IUPAC name of (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde (CID 162410144) is (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde.
What is the SMILES notation for (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde?
The canonical SMILES for (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde is C[C@H]1[C@H](N2CC(=O)OB([C@H](C=O)c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde?
The InChIKey is WUOJBGCAAUMVJG-RSRPTUBKSA-N. The full InChI is InChI=1S/C22H28BNO5/c1-14-17-9-16(22(17,2)3)10-19(14)24-11-20(26)28-23(29-21(27)12-24)18(13-25)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1.
What are the key properties of (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde?
(2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde has a molecular weight of 397.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,8-dioxo-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocan-2-yl]-2-phenylacetaldehyde is sourced from PubChem (CID 162410144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).