(4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one

C30H45NO4Si — CID 11548010

About (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 11548010) has the molecular formula C30H45NO4Si and a molecular weight of 511.78 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one
• PubChem CID: 11548010
• Molecular Formula: C30H45NO4Si
• Molecular Weight: 511.78 g/mol
• Exact Mass: 511.31
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one
• SMILES: C=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)C[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C30H45NO4Si/c1-9-13-27(28(32)18-24(8)16-17-36(21(2)3,22(4)5)23(6)7)29(33)31-26(20-35-30(31)34)19-25-14-11-10-12-15-25/h9-12,14-15,21-24,26-28,32H,1,13,18-20H2,2-8H3/t24-,26+,27+,28-/m1/s1
• InChIKey: JGRUEOJRCRISAI-CPKBAGSISA-N
• XLogP: 6.38
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.78
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one (CID 11548010) is (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one is C=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)C[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one?

The InChIKey is JGRUEOJRCRISAI-CPKBAGSISA-N. The full InChI is InChI=1S/C30H45NO4Si/c1-9-13-27(28(32)18-24(8)16-17-36(21(2)3,22(4)5)23(6)7)29(33)31-26(20-35-30(31)34)19-25-14-11-10-12-15-25/h9-12,14-15,21-24,26-28,32H,1,13,18-20H2,2-8H3/t24-,26+,27+,28-/m1/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 511.78 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11548010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).