(E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid

C30H54O8Si — CID 22559409

About (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid

(E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid (PubChem CID 22559409) has the molecular formula C30H54O8Si and a molecular weight of 570.84 g/mol. Its IUPAC name is (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid.

Molecular Properties

• Compound Name: (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid
• PubChem CID: 22559409
• Molecular Formula: C30H54O8Si
• Molecular Weight: 570.84 g/mol
• Exact Mass: 570.36
• IUPAC Name: (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid
• SMILES: CC(=O)OC(C/C=C(\C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C30H54O8Si/c1-19(16-17-24(22(4)31)37-23(5)32)14-13-15-20(2)27(35)21(3)28(36)30(9,10)25(18-26(33)34)38-39(11,12)29(6,7)8/h16,20-21,24-25,27,35H,13-15,17-18H2,1-12H3,(H,33,34)/b19-16+
• InChIKey: ZCIIZUWZRBLEHX-KNTRCKAVSA-N
• XLogP: 6.11
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.84
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid?

The IUPAC name of (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid (CID 22559409) is (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid.

What is the SMILES notation for (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid?

The canonical SMILES for (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid is CC(=O)OC(C/C=C(\C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)=O.

What is the InChIKey of (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid?

The InChIKey is ZCIIZUWZRBLEHX-KNTRCKAVSA-N. The full InChI is InChI=1S/C30H54O8Si/c1-19(16-17-24(22(4)31)37-23(5)32)14-13-15-20(2)27(35)21(3)28(36)30(9,10)25(18-26(33)34)38-39(11,12)29(6,7)8/h16,20-21,24-25,27,35H,13-15,17-18H2,1-12H3,(H,33,34)/b19-16+.

What are the key properties of (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid?

(E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid has a molecular weight of 570.84 g/mol, XLogP of 6.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid is sourced from PubChem (CID 22559409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).