(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one

C39H45NO5Si — CID 134865641

IUPAC(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H45NO5Si/c1-39(2,3)46(33-22-12-6-13-23-33,34-24-14-7-15-25-34)45-27-17-16-26-35(36(41)31-20-10-5-11-21-31)37(42)40-32(29-44-38(40)43)28-30-18-8-4-9-19-30/h4-15,18-25,32,35-36,41H,16-17,26-29H2,1-3H3/t32-,35-,36+/m0/s1
InChIKeyOKEHMEVATZIVOI-AOAHCQAQSA-N
MW635.88 g/mol
LogP6.67
Rot. Bonds13

About (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 134865641) has the molecular formula C39H45NO5Si and a molecular weight of 635.88 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one
PubChem CID134865641
Molecular FormulaC39H45NO5Si
Molecular Weight635.88 g/mol
Exact Mass635.31
IUPAC Name(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H45NO5Si/c1-39(2,3)46(33-22-12-6-13-23-33,34-24-14-7-15-25-34)45-27-17-16-26-35(36(41)31-20-10-5-11-21-31)37(42)40-32(29-44-38(40)43)28-30-18-8-4-9-19-30/h4-15,18-25,32,35-36,41H,16-17,26-29H2,1-3H3/t32-,35-,36+/m0/s1
InChIKeyOKEHMEVATZIVOI-AOAHCQAQSA-N
XLogP6.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 56.67
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'}

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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
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)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(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)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 101266828
(4R)-4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11050056
(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 58697526
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 58697527
(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
CID 66716955

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one (CID 134865641) is (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](OCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is OKEHMEVATZIVOI-AOAHCQAQSA-N. The full InChI is InChI=1S/C39H45NO5Si/c1-39(2,3)46(33-22-12-6-13-23-33,34-24-14-7-15-25-34)45-27-17-16-26-35(36(41)31-20-10-5-11-21-31)37(42)40-32(29-44-38(40)43)28-30-18-8-4-9-19-30/h4-15,18-25,32,35-36,41H,16-17,26-29H2,1-3H3/t32-,35-,36+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 635.88 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-hydroxy(phenyl)methyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134865641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).