bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

C21H24BrNO6 — CID 51708653

IUPACbis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@H]1/C(=N/O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO6/c1-4-10-28-19(24)17-15(23-27)12-21(3,26)18(20(25)29-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26-27H,1-2,10-12H2,3H3/b23-15+/t16-,17-,18+,21+/m0/s1
InChIKeyQWGGBHGFMADIOT-LIGYRPGISA-N
MW466.33 g/mol
LogP3.21
Rot. Bonds7

About bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (PubChem CID 51708653) has the molecular formula C21H24BrNO6 and a molecular weight of 466.33 g/mol. Its IUPAC name is bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
PubChem CID51708653
Molecular FormulaC21H24BrNO6
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Namebis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@H]1/C(=N/O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO6/c1-4-10-28-19(24)17-15(23-27)12-21(3,26)18(20(25)29-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26-27H,1-2,10-12H2,3H3/b23-15+/t16-,17-,18+,21+/m0/s1
InChIKeyQWGGBHGFMADIOT-LIGYRPGISA-N
XLogP3.21
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (CID 51708653) is bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is C=CCOC(=O)[C@H]1/C(=N/O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is QWGGBHGFMADIOT-LIGYRPGISA-N. The full InChI is InChI=1S/C21H24BrNO6/c1-4-10-28-19(24)17-15(23-27)12-21(3,26)18(20(25)29-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26-27H,1-2,10-12H2,3H3/b23-15+/t16-,17-,18+,21+/m0/s1.
What are the key properties of bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 466.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 51708653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).