(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one

C21H29NO4 — CID 57341167

IUPAC(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@@H](C)[C@H](O)CC(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-14(2)10-19(23)15(3)11-16(4)20(24)22-18(13-26-21(22)25)12-17-8-6-5-7-9-17/h5-9,11,14-15,18-19,23H,10,12-13H2,1-4H3/b16-11+/t15-,18+,19-/m1/s1
InChIKeyITXLVOXTYCWGQT-OGIYSHGGSA-N
MW359.47 g/mol
LogP3.57
Rot. Bonds7

About (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 57341167) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID57341167
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@@H](C)[C@H](O)CC(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-14(2)10-19(23)15(3)11-16(4)20(24)22-18(13-26-21(22)25)12-17-8-6-5-7-9-17/h5-9,11,14-15,18-19,23H,10,12-13H2,1-4H3/b16-11+/t15-,18+,19-/m1/s1
InChIKeyITXLVOXTYCWGQT-OGIYSHGGSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
CID 22894172
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
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
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(2S,3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethyl-3-hydroxyhexane-1,5-dione
CID 156527029
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one (CID 57341167) is (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one is C/C(=C\[C@@H](C)[C@H](O)CC(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is ITXLVOXTYCWGQT-OGIYSHGGSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(2)10-19(23)15(3)11-16(4)20(24)22-18(13-26-21(22)25)12-17-8-6-5-7-9-17/h5-9,11,14-15,18-19,23H,10,12-13H2,1-4H3/b16-11+/t15-,18+,19-/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57341167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).