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

C23H30BNO4 — CID 153438581

IUPAC6-[[(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
SMILES[CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN(CC2CCC3C[C@H]2C3(C)C)CC(=O)O1
InChIInChI=1S/C23H30BNO4/c1-23(2)19-10-9-18(20(23)13-19)14-25-15-21(26)28-24(3,29-22(27)16-25)12-11-17-7-5-4-6-8-17/h4-8,11-12,18-20H,3,9-10,13-16H2,1-2H3/b12-11+/t18?,19?,20-/m1/s1
InChIKeyWBFXLTCYNBECHU-LFSMMDEPSA-N
MW395.31 g/mol
LogP3.53
Rot. Bonds4

About 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

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 (PubChem CID 153438581) has the molecular formula C23H30BNO4 and a molecular weight of 395.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID153438581
Molecular FormulaC23H30BNO4
Molecular Weight395.31 g/mol
Exact Mass395.23
IUPAC Name6-[[(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
SMILES[CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN(CC2CCC3C[C@H]2C3(C)C)CC(=O)O1
InChIInChI=1S/C23H30BNO4/c1-23(2)19-10-9-18(20(23)13-19)14-25-15-21(26)28-24(3,29-22(27)16-25)12-11-17-7-5-4-6-8-17/h4-8,11-12,18-20H,3,9-10,13-16H2,1-2H3/b12-11+/t18?,19?,20-/m1/s1
InChIKeyWBFXLTCYNBECHU-LFSMMDEPSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99768911
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 132540336
6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 134850978
6-Methyl-2-(3'-methyl-[1,1'-biphenyl]-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 154702467
(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
2-([1,1'-Biphenyl]-4-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 50896242
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
6-Methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 102084097
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN(CC2CCC3C[C@H]2C3(C)C)CC(=O)O1.
What is the InChIKey of 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?
The InChIKey is WBFXLTCYNBECHU-LFSMMDEPSA-N. The full InChI is InChI=1S/C23H30BNO4/c1-23(2)19-10-9-18(20(23)13-19)14-25-15-21(26)28-24(3,29-22(27)16-25)12-11-17-7-5-4-6-8-17/h4-8,11-12,18-20H,3,9-10,13-16H2,1-2H3/b12-11+/t18?,19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153438581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).