6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione

C15H18BNO4 — CID 134850978

IUPAC6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC[C@@H](/C=C/B1OC(=O)CN(C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C15H18BNO4/c1-12(13-6-4-3-5-7-13)8-9-16-20-14(18)10-17(2)11-15(19)21-16/h3-9,12H,10-11H2,1-2H3/b9-8+/t12-/m0/s1
InChIKeyRFNARSZIOFHEAG-BCPZQOPPSA-N
MW287.12 g/mol
LogP1.41
Rot. Bonds3

About 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 134850978) has the molecular formula C15H18BNO4 and a molecular weight of 287.12 g/mol. Its IUPAC name is 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID134850978
Molecular FormulaC15H18BNO4
Molecular Weight287.12 g/mol
Exact Mass287.13
IUPAC Name6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC[C@@H](/C=C/B1OC(=O)CN(C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C15H18BNO4/c1-12(13-6-4-3-5-7-13)8-9-16-20-14(18)10-17(2)11-15(19)21-16/h3-9,12H,10-11H2,1-2H3/b9-8+/t12-/m0/s1
InChIKeyRFNARSZIOFHEAG-BCPZQOPPSA-N
XLogP1.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 13600893
trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310656
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310576
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[2-(Bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310870
2-[1-(4-Fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 102112643
2-[1,1-Difluoro-2-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740950
6-methyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740951
2-(2,2-Difluoro-1-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740953

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 134850978) is 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione is C[C@@H](/C=C/B1OC(=O)CN(C)CC(=O)O1)c1ccccc1.
What is the InChIKey of 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is RFNARSZIOFHEAG-BCPZQOPPSA-N. The full InChI is InChI=1S/C15H18BNO4/c1-12(13-6-4-3-5-7-13)8-9-16-20-14(18)10-17(2)11-15(19)21-16/h3-9,12H,10-11H2,1-2H3/b9-8+/t12-/m0/s1.
What are the key properties of 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 287.12 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 134850978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).