(E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one

C30H50O5Si2 — CID 135027702

About (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one

(E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one (PubChem CID 135027702) has the molecular formula C30H50O5Si2 and a molecular weight of 546.90 g/mol. Its IUPAC name is (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one.

Molecular Properties

• Compound Name: (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one
• PubChem CID: 135027702
• Molecular Formula: C30H50O5Si2
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.32
• IUPAC Name: (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one
• SMILES: COc1ccc(CO[C@](C)(C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C#C[Si](C)(C)C)cc1
• InChI: InChI=1S/C30H50O5Si2/c1-24(22-35-37(10,11)29(2,3)4)13-12-19-30(5,28(32)21-26(31)18-20-36(7,8)9)34-23-25-14-16-27(33-6)17-15-25/h12-17,24,28,32H,19,21-23H2,1-11H3/b13-12+/t24-,28-,30-/m1/s1
• InChIKey: CNWOBUIMHHBJMY-JDFUAEEQSA-N
• XLogP: 6.78
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one?

The IUPAC name of (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one (CID 135027702) is (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one.

What is the SMILES notation for (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one?

The canonical SMILES for (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one is COc1ccc(CO[C@](C)(C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C#C[Si](C)(C)C)cc1.

What is the InChIKey of (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one?

The InChIKey is CNWOBUIMHHBJMY-JDFUAEEQSA-N. The full InChI is InChI=1S/C30H50O5Si2/c1-24(22-35-37(10,11)29(2,3)4)13-12-19-30(5,28(32)21-26(31)18-20-36(7,8)9)34-23-25-14-16-27(33-6)17-15-25/h12-17,24,28,32H,19,21-23H2,1-11H3/b13-12+/t24-,28-,30-/m1/s1.

What are the key properties of (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one?

(E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one has a molecular weight of 546.90 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-6,10-dimethyl-1-trimethylsilylundec-8-en-1-yn-3-one is sourced from PubChem (CID 135027702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).