methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate

C30H41NO7Si — CID 10626600

IUPACmethyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate
SMILESCOC(=O)C[C@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H41NO7Si/c1-20(38-39(6,7)30(2,3)4)27(33)23(18-25(32)36-5)28(34)31-24(19-37-29(31)35)26(21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-24,26-27,33H,18-19H2,1-7H3/t20-,23+,24+,27-/m1/s1
InChIKeyCYTTVBHVDBOTIR-MBPYSEENSA-N
MW555.74 g/mol
LogP5.12
Rot. Bonds10

About methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate

methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate (PubChem CID 10626600) has the molecular formula C30H41NO7Si and a molecular weight of 555.74 g/mol. Its IUPAC name is methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate
PubChem CID10626600
Molecular FormulaC30H41NO7Si
Molecular Weight555.74 g/mol
Exact Mass555.27
IUPAC Namemethyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate
SMILESCOC(=O)C[C@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H41NO7Si/c1-20(38-39(6,7)30(2,3)4)27(33)23(18-25(32)36-5)28(34)31-24(19-37-29(31)35)26(21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-24,26-27,33H,18-19H2,1-7H3/t20-,23+,24+,27-/m1/s1
InChIKeyCYTTVBHVDBOTIR-MBPYSEENSA-N
XLogP5.12
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
CID 12007575
(4R)-4-benzhydryl-3-[(2S,3S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 10530066
(4R)-4-benzhydryl-3-[(2R,3R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 11800198
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
(4R)-3-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 99772264
tert-butyl 2-[2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815845
(4S)-3-[(2S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102443693
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione
CID 135840157

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate?
The IUPAC name of methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate (CID 10626600) is methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate.
What is the SMILES notation for methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate?
The canonical SMILES for methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate is COC(=O)C[C@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate?
The InChIKey is CYTTVBHVDBOTIR-MBPYSEENSA-N. The full InChI is InChI=1S/C30H41NO7Si/c1-20(38-39(6,7)30(2,3)4)27(33)23(18-25(32)36-5)28(34)31-24(19-37-29(31)35)26(21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-24,26-27,33H,18-19H2,1-7H3/t20-,23+,24+,27-/m1/s1.
What are the key properties of methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate?
methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate has a molecular weight of 555.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate is sourced from PubChem (CID 10626600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).