(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C38H49NO5Si — CID 10604014

IUPAC(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)C[C@@H](O)CC/C=C/CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49NO5Si/c1-29(44-45(38(3,4)5,33-24-16-10-17-25-33)34-26-18-11-19-27-34)20-12-7-6-8-15-23-32(40)28-35(41)39-30(2)36(43-37(39)42)31-21-13-9-14-22-31/h6,8-11,13-14,16-19,21-22,24-27,29-30,32,36,40H,7,12,15,20,23,28H2,1-5H3/b8-6+/t29-,30+,32-,36+/m0/s1
InChIKeyPPSMRRMBUGOZBF-DCSBJJCYSA-N
MW627.90 g/mol
LogP7.32
Rot. Bonds14

About (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10604014) has the molecular formula C38H49NO5Si and a molecular weight of 627.90 g/mol. Its IUPAC name is (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10604014
Molecular FormulaC38H49NO5Si
Molecular Weight627.90 g/mol
Exact Mass627.34
IUPAC Name(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)C[C@@H](O)CC/C=C/CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49NO5Si/c1-29(44-45(38(3,4)5,33-24-16-10-17-25-33)34-26-18-11-19-27-34)20-12-7-6-8-15-23-32(40)28-35(41)39-30(2)36(43-37(39)42)31-21-13-9-14-22-31/h6,8-11,13-14,16-19,21-22,24-27,29-30,32,36,40H,7,12,15,20,23,28H2,1-5H3/b8-6+/t29-,30+,32-,36+/m0/s1
InChIKeyPPSMRRMBUGOZBF-DCSBJJCYSA-N
XLogP7.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-(4-fluorophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046797
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-6-(4-fluorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 102046801
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039336
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11077752
(4R,5S)-4-methyl-5-phenyl-3-phenylacetyl-oxazolidin-2-one
CID 11748453
(4R,5S)-4-methyl-5-phenyl-3-(3-phenyl-propionyl)oxazolidine-2-one
CID 13461718
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4R)-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363267
(4S)-4-benzyl-3-[(2R)-2-phenyl-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 86714918

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10604014) is (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)C[C@@H](O)CC/C=C/CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PPSMRRMBUGOZBF-DCSBJJCYSA-N. The full InChI is InChI=1S/C38H49NO5Si/c1-29(44-45(38(3,4)5,33-24-16-10-17-25-33)34-26-18-11-19-27-34)20-12-7-6-8-15-23-32(40)28-35(41)39-30(2)36(43-37(39)42)31-21-13-9-14-22-31/h6,8-11,13-14,16-19,21-22,24-27,29-30,32,36,40H,7,12,15,20,23,28H2,1-5H3/b8-6+/t29-,30+,32-,36+/m0/s1.
What are the key properties of (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 627.90 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10604014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).