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

C22H28BNO4 — CID 123485548

IUPAC1-(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
SMILESC[C@@H]1C2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C3)C2(C)C
InChIInChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(24,28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/t15-,17+,18?,19-,23?,24?/m1/s1
InChIKeyCRFOTONKLPCDDM-CDGPHIQYSA-N
MW381.28 g/mol
LogP3.18
Rot. Bonds3

About 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

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 (PubChem CID 123485548) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123485548
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name1-(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
SMILESC[C@@H]1C2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C3)C2(C)C
InChIInChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(24,28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/t15-,17+,18?,19-,23?,24?/m1/s1
InChIKeyCRFOTONKLPCDDM-CDGPHIQYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 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 with MolForge

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Related Compounds

1-[(2S,3S)-3-phenyloxiran-2-yl]-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 56590596
(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
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
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
5-[(1S)-1-cyclohexylethyl]-1-(2-phenylethenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 124028437
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1(C=Cc1ccccc1)OC(=O)C3)C2(C)C.
What is the InChIKey of 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?
The InChIKey is CRFOTONKLPCDDM-CDGPHIQYSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-15-18-11-17(22(18,2)3)12-19(15)24-13-20(25)27-23(24,28-21(26)14-24)10-9-16-7-5-4-6-8-16/h4-10,15,17-19H,11-14H2,1-3H3/t15-,17+,18?,19-,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 381.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123485548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).