(4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H45NO5Si — CID 102481094

About (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102481094) has the molecular formula C24H45NO5Si and a molecular weight of 455.71 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 102481094
• Molecular Formula: C24H45NO5Si
• Molecular Weight: 455.71 g/mol
• Exact Mass: 455.31
• IUPAC Name: (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: C/C(=C\[C@H](C)[C@@H](O)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C24H45NO5Si/c1-14(2)21-13-29-24(28)25(21)23(27)19(10)12-18(9)22(26)20(11)30-31(15(3)4,16(5)6)17(7)8/h12,14-18,20-22,26H,13H2,1-11H3/b19-12+/t18-,20+,21+,22+/m0/s1
• InChIKey: LOBHPFHSEXLJSM-VGONUQNSSA-N
• XLogP: 5.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102481094) is (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C/C(=C\[C@H](C)[C@@H](O)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is LOBHPFHSEXLJSM-VGONUQNSSA-N. The full InChI is InChI=1S/C24H45NO5Si/c1-14(2)21-13-29-24(28)25(21)23(27)19(10)12-18(9)22(26)20(11)30-31(15(3)4,16(5)6)17(7)8/h12,14-18,20-22,26H,13H2,1-11H3/b19-12+/t18-,20+,21+,22+/m0/s1.

What are the key properties of (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 455.71 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(E,4S,5R,6R)-5-hydroxy-2,4-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102481094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).