(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one

C25H35NO4Si — CID 24755644

IUPAC(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@H](O)C(C)(C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)CCC#C[Si](C)(C)C
InChIInChI=1S/C25H35NO4Si/c1-19(12-10-11-15-31(4,5)6)16-22(27)25(2,3)23(28)26-21(18-30-24(26)29)17-20-13-8-7-9-14-20/h7-9,13-14,16,21-22,27H,10,12,17-18H2,1-6H3/b19-16+/t21-,22-/m0/s1
InChIKeySSXVDDRJBVJFHS-MRTXAKHJSA-N
MW441.64 g/mol
LogP4.57
Rot. Bonds7

About (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 24755644) has the molecular formula C25H35NO4Si and a molecular weight of 441.64 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one
PubChem CID24755644
Molecular FormulaC25H35NO4Si
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\[C@H](O)C(C)(C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)CCC#C[Si](C)(C)C
InChIInChI=1S/C25H35NO4Si/c1-19(12-10-11-15-31(4,5)6)16-22(27)25(2,3)23(28)26-21(18-30-24(26)29)17-20-13-8-7-9-14-20/h7-9,13-14,16,21-22,27H,10,12,17-18H2,1-6H3/b19-16+/t21-,22-/m0/s1
InChIKeySSXVDDRJBVJFHS-MRTXAKHJSA-N
XLogP4.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 72547436
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223808
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223812
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023007
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023031
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 12099261
(4S)-4-Benzyl-3-[(2R,3S)-2,4-dimethyl-3-(trimethylsiloxy) pent-4-enoyl)]-oxazolidin-2-one
CID 53470471

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one (CID 24755644) is (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one is C/C(=C\[C@H](O)C(C)(C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)CCC#C[Si](C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one?
The InChIKey is SSXVDDRJBVJFHS-MRTXAKHJSA-N. The full InChI is InChI=1S/C25H35NO4Si/c1-19(12-10-11-15-31(4,5)6)16-22(27)25(2,3)23(28)26-21(18-30-24(26)29)17-20-13-8-7-9-14-20/h7-9,13-14,16,21-22,27H,10,12,17-18H2,1-6H3/b19-16+/t21-,22-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 441.64 g/mol, XLogP of 4.57, 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,3S)-3-hydroxy-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24755644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).