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

C19H22INO4 — CID 135017576

IUPAC(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC(=C/I)/C=C/[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H22INO4/c1-13(11-20)8-9-17(22)14(2)18(23)21-16(12-25-19(21)24)10-15-6-4-3-5-7-15/h3-9,11,14,16-17,22H,10,12H2,1-2H3/b9-8+,13-11-/t14-,16-,17+/m0/s1
InChIKeyQZEKXPYDEVCBDJ-XBBPYEKUSA-N
MW455.29 g/mol
LogP3.47
Rot. Bonds6

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

(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 135017576) has the molecular formula C19H22INO4 and a molecular weight of 455.29 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one
PubChem CID135017576
Molecular FormulaC19H22INO4
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC(=C/I)/C=C/[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H22INO4/c1-13(11-20)8-9-17(22)14(2)18(23)21-16(12-25-19(21)24)10-15-6-4-3-5-7-15/h3-9,11,14,16-17,22H,10,12H2,1-2H3/b9-8+,13-11-/t14-,16-,17+/m0/s1
InChIKeyQZEKXPYDEVCBDJ-XBBPYEKUSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(E,2R,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11330400
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
CID 22894172
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one (CID 135017576) is (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one is CC(=C/I)/C=C/[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is QZEKXPYDEVCBDJ-XBBPYEKUSA-N. The full InChI is InChI=1S/C19H22INO4/c1-13(11-20)8-9-17(22)14(2)18(23)21-16(12-25-19(21)24)10-15-6-4-3-5-7-15/h3-9,11,14,16-17,22H,10,12H2,1-2H3/b9-8+,13-11-/t14-,16-,17+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 455.29 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135017576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).