(E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid

C30H52O6Si — CID 67706592

About (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid

(E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid (PubChem CID 67706592) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid.

Molecular Properties

• Compound Name: (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid
• PubChem CID: 67706592
• Molecular Formula: C30H52O6Si
• Molecular Weight: 536.83 g/mol
• Exact Mass: 536.35
• IUPAC Name: (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid
• SMILES: CCCCC[C@@H](/C=C/[C@H](C(CC#CCCCC(=O)O)C(C)=O)[C@@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H52O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b21-20+/t24-,25?,26+,27-/m0/s1
• InChIKey: YLRFFPHNSMGVKV-ANOAYPTGSA-N
• XLogP: 7.13
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.83
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid?

The IUPAC name of (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid (CID 67706592) is (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid.

What is the SMILES notation for (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid?

The canonical SMILES for (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid is CCCCC[C@@H](/C=C/[C@H](C(CC#CCCCC(=O)O)C(C)=O)[C@@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid?

The InChIKey is YLRFFPHNSMGVKV-ANOAYPTGSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b21-20+/t24-,25?,26+,27-/m0/s1.

What are the key properties of (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid?

(E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid has a molecular weight of 536.83 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,9R,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-10-en-5-ynoic acid is sourced from PubChem (CID 67706592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).