(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one

C32H47NO7Si — CID 11017369

IUPAC(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC[C@H](C[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H47NO7Si/c1-23(30(35)33-26(22-39-31(33)36)19-24-11-9-8-10-12-24)29(34)20-28(40-41(6,7)32(2,3)4)17-18-38-21-25-13-15-27(37-5)16-14-25/h8-16,23,26,28-29,34H,17-22H2,1-7H3/t23-,26-,28+,29+/m0/s1
InChIKeyPBFYVZJZAUARMM-NYXJJKRYSA-N
MW585.81 g/mol
LogP5.97
Rot. Bonds14

About (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 11017369) has the molecular formula C32H47NO7Si and a molecular weight of 585.81 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one
PubChem CID11017369
Molecular FormulaC32H47NO7Si
Molecular Weight585.81 g/mol
Exact Mass585.31
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC[C@H](C[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H47NO7Si/c1-23(30(35)33-26(22-39-31(33)36)19-24-11-9-8-10-12-24)29(34)20-28(40-41(6,7)32(2,3)4)17-18-38-21-25-13-15-27(37-5)16-14-25/h8-16,23,26,28-29,34H,17-22H2,1-7H3/t23-,26-,28+,29+/m0/s1
InChIKeyPBFYVZJZAUARMM-NYXJJKRYSA-N
XLogP5.97
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R,5R)-5-[(S)-Hydroxy-(4-methoxy-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397982
(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039335
(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10884713
(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
(4R)-3-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-4-methoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 140748087
3-[3-[Tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-4-methoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 173587384
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11144402
(4R)-4-benzyl-3-[(2R,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 11215549
(4R,5S)-3-[(2R,3S,4S,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-3-iodo-2-methylprop-2-enyl]-8-[(4-methoxyphenyl)methoxy]-2,5,7-trimethyl-3-triethylsilyloxyoctanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11286053
(E,2S,3R,4S,8S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8-trimethylnon-5-ene-1,7-dione
CID 11296643
[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate
CID 11642735
(4R)-4-benzyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 11649008

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one (CID 11017369) is (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one is COc1ccc(COCC[C@H](C[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PBFYVZJZAUARMM-NYXJJKRYSA-N. The full InChI is InChI=1S/C32H47NO7Si/c1-23(30(35)33-26(22-39-31(33)36)19-24-11-9-8-10-12-24)29(34)20-28(40-41(6,7)32(2,3)4)17-18-38-21-25-13-15-27(37-5)16-14-25/h8-16,23,26,28-29,34H,17-22H2,1-7H3/t23-,26-,28+,29+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 585.81 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-methylheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11017369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).