methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate

C26H45NO5Si — CID 10814562

IUPACmethyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1C[C@@H]([C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C)ON1Cc1ccccc1
InChIInChI=1S/C26H45NO5Si/c1-20(32-33(6,7)26(2,3)4)25(29)23-18-22(16-12-9-13-17-24(28)30-5)27(31-23)19-21-14-10-8-11-15-21/h8,10-11,14-15,20,22-23,25,29H,9,12-13,16-19H2,1-7H3/t20-,22-,23+,25-/m1/s1
InChIKeyROVGRJKVQMFPKP-BQXRJHOYSA-N
MW479.73 g/mol
LogP5.46
Rot. Bonds12

About methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate

methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate (PubChem CID 10814562) has the molecular formula C26H45NO5Si and a molecular weight of 479.73 g/mol. Its IUPAC name is methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate
PubChem CID10814562
Molecular FormulaC26H45NO5Si
Molecular Weight479.73 g/mol
Exact Mass479.31
IUPAC Namemethyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1C[C@@H]([C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C)ON1Cc1ccccc1
InChIInChI=1S/C26H45NO5Si/c1-20(32-33(6,7)26(2,3)4)25(29)23-18-22(16-12-9-13-17-24(28)30-5)27(31-23)19-21-14-10-8-11-15-21/h8,10-11,14-15,20,22-23,25,29H,9,12-13,16-19H2,1-7H3/t20-,22-,23+,25-/m1/s1
InChIKeyROVGRJKVQMFPKP-BQXRJHOYSA-N
XLogP5.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
CID 59910557
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296399
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
methyl 2-[[(2S)-2-[(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethylidene]amino]acetate
CID 11517701
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 67643909
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate?
The IUPAC name of methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate (CID 10814562) is methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate?
The canonical SMILES for methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate is COC(=O)CCCCC[C@@H]1C[C@@H]([C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C)ON1Cc1ccccc1.
What is the InChIKey of methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate?
The InChIKey is ROVGRJKVQMFPKP-BQXRJHOYSA-N. The full InChI is InChI=1S/C26H45NO5Si/c1-20(32-33(6,7)26(2,3)4)25(29)23-18-22(16-12-9-13-17-24(28)30-5)27(31-23)19-21-14-10-8-11-15-21/h8,10-11,14-15,20,22-23,25,29H,9,12-13,16-19H2,1-7H3/t20-,22-,23+,25-/m1/s1.
What are the key properties of methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate?
methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate has a molecular weight of 479.73 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate is sourced from PubChem (CID 10814562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).