methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate

C22H29BO4 — CID 166448334

IUPACmethyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](/C(=C\B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1
InChIInChI=1S/C22H29BO4/c1-21(2)22(3,4)27-23(26-21)15-19(16-10-7-6-8-11-16)17-12-9-13-18(14-17)20(24)25-5/h6-12,15,17-18H,13-14H2,1-5H3/b19-15-/t17-,18-/m1/s1
InChIKeyFAGGGPJRRRISMU-UMSXXIAASA-N
MW368.28 g/mol
LogP4.46
Rot. Bonds4

About methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 166448334) has the molecular formula C22H29BO4 and a molecular weight of 368.28 g/mol. Its IUPAC name is methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate
PubChem CID166448334
Molecular FormulaC22H29BO4
Molecular Weight368.28 g/mol
Exact Mass368.22
IUPAC Namemethyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](/C(=C\B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1
InChIInChI=1S/C22H29BO4/c1-21(2)22(3,4)27-23(26-21)15-19(16-10-7-6-8-11-16)17-12-9-13-18(14-17)20(24)25-5/h6-12,15,17-18H,13-14H2,1-5H3/b19-15-/t17-,18-/m1/s1
InChIKeyFAGGGPJRRRISMU-UMSXXIAASA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate (CID 166448334) is methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@@H](/C(=C\B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1.
What is the InChIKey of methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is FAGGGPJRRRISMU-UMSXXIAASA-N. The full InChI is InChI=1S/C22H29BO4/c1-21(2)22(3,4)27-23(26-21)15-19(16-10-7-6-8-11-16)17-12-9-13-18(14-17)20(24)25-5/h6-12,15,17-18H,13-14H2,1-5H3/b19-15-/t17-,18-/m1/s1.
What are the key properties of methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 368.28 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166448334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).