(E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one

C30H58O4Si — CID 57409946

About (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one

(E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one (PubChem CID 57409946) has the molecular formula C30H58O4Si and a molecular weight of 510.88 g/mol. Its IUPAC name is (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one.

Molecular Properties

• Compound Name: (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one
• PubChem CID: 57409946
• Molecular Formula: C30H58O4Si
• Molecular Weight: 510.88 g/mol
• Exact Mass: 510.41
• IUPAC Name: (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one
• SMILES: CCCCCCCCCCCCCC/C=C/C(=O)C[C@H](O)[C@@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C30H58O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)24-28(32)29-23-22-27(34-29)25-33-35(5,6)30(2,3)4/h20-21,27-29,32H,7-19,22-25H2,1-6H3/b21-20+/t27-,28-,29-/m0/s1
• InChIKey: UZUYRDCUBCTGME-LVIRPZHPSA-N
• XLogP: 8.52
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.88
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one?

The IUPAC name of (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one (CID 57409946) is (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one.

What is the SMILES notation for (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one?

The canonical SMILES for (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one is CCCCCCCCCCCCCC/C=C/C(=O)C[C@H](O)[C@@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one?

The InChIKey is UZUYRDCUBCTGME-LVIRPZHPSA-N. The full InChI is InChI=1S/C30H58O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)24-28(32)29-23-22-27(34-29)25-33-35(5,6)30(2,3)4/h20-21,27-29,32H,7-19,22-25H2,1-6H3/b21-20+/t27-,28-,29-/m0/s1.

What are the key properties of (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one?

(E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one has a molecular weight of 510.88 g/mol, XLogP of 8.52, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1S)-1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxynonadec-4-en-3-one is sourced from PubChem (CID 57409946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).