(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

C33H49NO7Si — CID 11215549

IUPAC(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
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H49NO7Si/c1-23(30(35)24(2)31(36)34-27(22-40-32(34)37)20-25-12-10-9-11-13-25)29(41-42(7,8)33(3,4)5)18-19-39-21-26-14-16-28(38-6)17-15-26/h9-17,23-24,27,29-30,35H,18-22H2,1-8H3/t23-,24+,27+,29+,30-/m0/s1
InChIKeyATEUWQGOZBBSLN-VMZDXHOFSA-N
MW599.84 g/mol
LogP6.22
Rot. Bonds14

About (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

(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 (PubChem CID 11215549) has the molecular formula C33H49NO7Si and a molecular weight of 599.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11215549
Molecular FormulaC33H49NO7Si
Molecular Weight599.84 g/mol
Exact Mass599.33
IUPAC Name(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
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H49NO7Si/c1-23(30(35)24(2)31(36)34-27(22-40-32(34)37)20-25-12-10-9-11-13-25)29(41-42(7,8)33(3,4)5)18-19-39-21-26-14-16-28(38-6)17-15-26/h9-17,23-24,27,29-30,35H,18-22H2,1-8H3/t23-,24+,27+,29+,30-/m0/s1
InChIKeyATEUWQGOZBBSLN-VMZDXHOFSA-N
XLogP6.22
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 56.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is ATEUWQGOZBBSLN-VMZDXHOFSA-N. The full InChI is InChI=1S/C33H49NO7Si/c1-23(30(35)24(2)31(36)34-27(22-40-32(34)37)20-25-12-10-9-11-13-25)29(41-42(7,8)33(3,4)5)18-19-39-21-26-14-16-28(38-6)17-15-26/h9-17,23-24,27,29-30,35H,18-22H2,1-8H3/t23-,24+,27+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.84 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11215549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).