(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one

C30H47NO7Si — CID 71723382

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C
InChIInChI=1S/C30H47NO7Si/c1-20(2)16-17-23-24(37-30(6,7)36-23)25(38-39(9,10)29(3,4)5)26(34-8)27(32)31-22(19-35-28(31)33)18-21-14-12-11-13-15-21/h11-17,20,22-26H,18-19H2,1-10H3/b17-16+/t22-,23+,24-,25+,26-/m0/s1
InChIKeyMNHRFZWOWUYJKZ-IUGQSEQOSA-N
MW561.79 g/mol
LogP5.71
Rot. Bonds10

About (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one (PubChem CID 71723382) has the molecular formula C30H47NO7Si and a molecular weight of 561.79 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
PubChem CID71723382
Molecular FormulaC30H47NO7Si
Molecular Weight561.79 g/mol
Exact Mass561.31
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C
InChIInChI=1S/C30H47NO7Si/c1-20(2)16-17-23-24(37-30(6,7)36-23)25(38-39(9,10)29(3,4)5)26(34-8)27(32)31-22(19-35-28(31)33)18-21-14-12-11-13-15-21/h11-17,20,22-26H,18-19H2,1-10H3/b17-16+/t22-,23+,24-,25+,26-/m0/s1
InChIKeyMNHRFZWOWUYJKZ-IUGQSEQOSA-N
XLogP5.71
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one (CID 71723382) is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one is CO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MNHRFZWOWUYJKZ-IUGQSEQOSA-N. The full InChI is InChI=1S/C30H47NO7Si/c1-20(2)16-17-23-24(37-30(6,7)36-23)25(38-39(9,10)29(3,4)5)26(34-8)27(32)31-22(19-35-28(31)33)18-21-14-12-11-13-15-21/h11-17,20,22-26H,18-19H2,1-10H3/b17-16+/t22-,23+,24-,25+,26-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 561.79 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).