(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione

C36H51NO7Si — CID 11296643

IUPAC(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione
SMILESCOc1ccc(COC[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C36H51NO7Si/c1-25(15-20-32(38)26(2)22-42-23-29-16-18-31(41-7)19-17-29)33(44-45(8,9)36(4,5)6)27(3)34(39)37-30(24-43-35(37)40)21-28-13-11-10-12-14-28/h10-20,25-27,30,33H,21-24H2,1-9H3/b20-15+/t25-,26-,27-,30-,33+/m0/s1
InChIKeyWEILBEZOMNVHNM-PULASOBISA-N
MW637.89 g/mol
LogP7.23
Rot. Bonds15

About (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione

(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione (PubChem CID 11296643) has the molecular formula C36H51NO7Si and a molecular weight of 637.89 g/mol. Its IUPAC name is (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione.

Molecular Properties

Compound Name(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione
PubChem CID11296643
Molecular FormulaC36H51NO7Si
Molecular Weight637.89 g/mol
Exact Mass637.34
IUPAC Name(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione
SMILESCOc1ccc(COC[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C36H51NO7Si/c1-25(15-20-32(38)26(2)22-42-23-29-16-18-31(41-7)19-17-29)33(44-45(8,9)36(4,5)6)27(3)34(39)37-30(24-43-35(37)40)21-28-13-11-10-12-14-28/h10-20,25-27,30,33H,21-24H2,1-9H3/b20-15+/t25-,26-,27-,30-,33+/m0/s1
InChIKeyWEILBEZOMNVHNM-PULASOBISA-N
XLogP7.23
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione with MolForge

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Related Compounds

(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(4R)-4-benzyl-3-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 68970239
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 156665880
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
CID 86594393
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
(4S)-4-benzyl-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-yl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 15812717
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669353
(4S)-3-(2-bromopropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669360
(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 90320710

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione?
The IUPAC name of (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione (CID 11296643) is (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione.
What is the SMILES notation for (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione?
The canonical SMILES for (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione is COc1ccc(COC[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione?
The InChIKey is WEILBEZOMNVHNM-PULASOBISA-N. The full InChI is InChI=1S/C36H51NO7Si/c1-25(15-20-32(38)26(2)22-42-23-29-16-18-31(41-7)19-17-29)33(44-45(8,9)36(4,5)6)27(3)34(39)37-30(24-43-35(37)40)21-28-13-11-10-12-14-28/h10-20,25-27,30,33H,21-24H2,1-9H3/b20-15+/t25-,26-,27-,30-,33+/m0/s1.
What are the key properties of (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione?
(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione has a molecular weight of 637.89 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione is sourced from PubChem (CID 11296643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).