(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one

C29H49NO5SSi — CID 135023487

IUPAC(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one
SMILESCC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)[C@@H](C)[C@@H](CC[C@@H](C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49NO5SSi/c1-20(2)24-19-34-28(36)30(24)27(32)17-25(31)22(4)26(35-37(8,9)29(5,6)7)16-15-21(3)33-18-23-13-11-10-12-14-23/h10-14,20-22,24-26,31H,15-19H2,1-9H3/t21-,22-,24-,25-,26-/m1/s1
InChIKeyZMBCMUVDFLUVQD-LSQOFAOZSA-N
MW551.87 g/mol
LogP6.32
Rot. Bonds13

About (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one

(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one (PubChem CID 135023487) has the molecular formula C29H49NO5SSi and a molecular weight of 551.87 g/mol. Its IUPAC name is (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one.

Molecular Properties

Compound Name(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one
PubChem CID135023487
Molecular FormulaC29H49NO5SSi
Molecular Weight551.87 g/mol
Exact Mass551.31
IUPAC Name(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one
SMILESCC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)[C@@H](C)[C@@H](CC[C@@H](C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49NO5SSi/c1-20(2)24-19-34-28(36)30(24)27(32)17-25(31)22(4)26(35-37(8,9)29(5,6)7)16-15-21(3)33-18-23-13-11-10-12-14-23/h10-14,20-22,24-26,31H,15-19H2,1-9H3/t21-,22-,24-,25-,26-/m1/s1
InChIKeyZMBCMUVDFLUVQD-LSQOFAOZSA-N
XLogP6.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.87
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(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
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67316088
(2R,4R)-tert-butyl 2-((1S,2S)-2-(benzyloxycarbonyl)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)propyl)-4-hydroxypyrrolidine-1-carboxylate
CID 67316089
2-[1-[Tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 91480890
2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 154240472
(4R)-4-benzyl-3-[(2R,3S,4S,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-methoxy-2,4-dimethyloctanoyl]-1,3-oxazolidin-2-one
CID 11145791
(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one
CID 134831532
benzyl (3R,4R,5S)-3,4-dihydroxy-2-oxo-5-(2-trimethylsilyloxypropan-2-yl)pyrrolidine-1-carboxylate
CID 135018976
(2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one
CID 135023385
(3S)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-[(2R,4S,6R)-4-methoxy-6-prop-2-enyloxan-2-yl]butan-1-one
CID 145945205
2-Oxazolidinone, 3-[2,4-dideoxy-3-O-[(1,1-dimethylethyl)dimethylsilyl]-5-O-(phenylmethyl)-l-arabinonoyl]-4-(1-methylethyl)-, (R)-
CID 563272

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one?
The IUPAC name of (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one (CID 135023487) is (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one.
What is the SMILES notation for (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one?
The canonical SMILES for (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one is CC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)[C@@H](C)[C@@H](CC[C@@H](C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one?
The InChIKey is ZMBCMUVDFLUVQD-LSQOFAOZSA-N. The full InChI is InChI=1S/C29H49NO5SSi/c1-20(2)24-19-34-28(36)30(24)27(32)17-25(31)22(4)26(35-37(8,9)29(5,6)7)16-15-21(3)33-18-23-13-11-10-12-14-23/h10-14,20-22,24-26,31H,15-19H2,1-9H3/t21-,22-,24-,25-,26-/m1/s1.
What are the key properties of (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one?
(3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one has a molecular weight of 551.87 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-8-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]nonan-1-one is sourced from PubChem (CID 135023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).