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

C25H41NO6Si — CID 10885301

IUPAC(4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@@H](OC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H41NO6Si/c1-9-20(32-33(7,8)25(3,4)5)17(2)21(27)22(30-6)23(28)26-19(16-31-24(26)29)15-18-13-11-10-12-14-18/h10-14,17,19-22,27H,9,15-16H2,1-8H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyKOLFEULIGMWQDT-MBMVPVEPSA-N
MW479.69 g/mol
LogP4.39
Rot. Bonds10

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

(4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 10885301) has the molecular formula C25H41NO6Si and a molecular weight of 479.69 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
PubChem CID10885301
Molecular FormulaC25H41NO6Si
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name(4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@@H](OC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H41NO6Si/c1-9-20(32-33(7,8)25(3,4)5)17(2)21(27)22(30-6)23(28)26-19(16-31-24(26)29)15-18-13-11-10-12-14-18/h10-14,17,19-22,27H,9,15-16H2,1-8H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyKOLFEULIGMWQDT-MBMVPVEPSA-N
XLogP4.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one (CID 10885301) is (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@@H](OC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is KOLFEULIGMWQDT-MBMVPVEPSA-N. The full InChI is InChI=1S/C25H41NO6Si/c1-9-20(32-33(7,8)25(3,4)5)17(2)21(27)22(30-6)23(28)26-19(16-31-24(26)29)15-18-13-11-10-12-14-18/h10-14,17,19-22,27H,9,15-16H2,1-8H3/t17-,19-,20+,21+,22-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 479.69 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-4-methylheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10885301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).