(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one

C19H21Br2NO4 — CID 46918969

IUPAC(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@@H](C)[C@@H](O)C=C(Br)Br)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21Br2NO4/c1-12(16(23)10-17(20)21)8-13(2)18(24)22-15(11-26-19(22)25)9-14-6-4-3-5-7-14/h3-8,10,12,15-16,23H,9,11H2,1-2H3/b13-8+/t12-,15-,16+/m1/s1
InChIKeySQKJLURUMGYMQE-HENRUPIMSA-N
MW487.19 g/mol
LogP4.15
Rot. Bonds6

About (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 46918969) has the molecular formula C19H21Br2NO4 and a molecular weight of 487.19 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one
PubChem CID46918969
Molecular FormulaC19H21Br2NO4
Molecular Weight487.19 g/mol
Exact Mass484.98
IUPAC Name(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@@H](C)[C@@H](O)C=C(Br)Br)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21Br2NO4/c1-12(16(23)10-17(20)21)8-13(2)18(24)22-15(11-26-19(22)25)9-14-6-4-3-5-7-14/h3-8,10,12,15-16,23H,9,11H2,1-2H3/b13-8+/t12-,15-,16+/m1/s1
InChIKeySQKJLURUMGYMQE-HENRUPIMSA-N
XLogP4.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.19
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
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(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide
CID 123913797
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one (CID 46918969) is (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one is C/C(=C\[C@@H](C)[C@@H](O)C=C(Br)Br)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is SQKJLURUMGYMQE-HENRUPIMSA-N. The full InChI is InChI=1S/C19H21Br2NO4/c1-12(16(23)10-17(20)21)8-13(2)18(24)22-15(11-26-19(22)25)9-14-6-4-3-5-7-14/h3-8,10,12,15-16,23H,9,11H2,1-2H3/b13-8+/t12-,15-,16+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 487.19 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 46918969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).