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

C23H30BNO4 — CID 153438560

IUPAC2-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
SMILES[CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O1
InChIInChI=1S/C23H30BNO4/c1-16-19-12-18(23(19,2)3)13-20(16)25-14-21(26)28-24(4,29-22(27)15-25)11-10-17-8-6-5-7-9-17/h5-11,16,18-20H,4,12-15H2,1-3H3/b11-10+/t16-,18+,19-,20-/m1/s1
InChIKeyNXWQVHREGYSBNE-DPABANGLSA-N
MW395.31 g/mol
LogP3.53
Rot. Bonds3

About 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

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 (PubChem CID 153438560) has the molecular formula C23H30BNO4 and a molecular weight of 395.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID153438560
Molecular FormulaC23H30BNO4
Molecular Weight395.31 g/mol
Exact Mass395.23
IUPAC Name2-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
SMILES[CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O1
InChIInChI=1S/C23H30BNO4/c1-16-19-12-18(23(19,2)3)13-20(16)25-14-21(26)28-24(4,29-22(27)15-25)11-10-17-8-6-5-7-9-17/h5-11,16,18-20H,4,12-15H2,1-3H3/b11-10+/t16-,18+,19-,20-/m1/s1
InChIKeyNXWQVHREGYSBNE-DPABANGLSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 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 with MolForge

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Related Compounds

(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
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-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
(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
CID 123839409
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
6-(1-cyclohexylethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2+][B-]1(/C=C/c2ccccc2)OC(=O)CN([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O1.
What is the InChIKey of 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?
The InChIKey is NXWQVHREGYSBNE-DPABANGLSA-N. The full InChI is InChI=1S/C23H30BNO4/c1-16-19-12-18(23(19,2)3)13-20(16)25-14-21(26)28-24(4,29-22(27)15-25)11-10-17-8-6-5-7-9-17/h5-11,16,18-20H,4,12-15H2,1-3H3/b11-10+/t16-,18+,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).