(5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one

C27H44O5Si — CID 102124894

About (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one

(5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one (PubChem CID 102124894) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one.

Molecular Properties

• Compound Name: (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one
• PubChem CID: 102124894
• Molecular Formula: C27H44O5Si
• Molecular Weight: 476.73 g/mol
• Exact Mass: 476.30
• IUPAC Name: (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one
• SMILES: COCO[C@H](COCc1ccccc1)[C@@H](C)/C=C/C=C/C(=O)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H44O5Si/c1-23(26(31-22-29-5)21-30-20-24-15-9-8-10-16-24)14-11-12-17-25(28)18-13-19-32-33(6,7)27(2,3)4/h8-12,14-17,23,26H,13,18-22H2,1-7H3/b14-11+,17-12+/t23-,26+/m0/s1
• InChIKey: GWXUWHPGUARXEJ-HYGJXTIGSA-N
• XLogP: 6.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one?

The IUPAC name of (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one (CID 102124894) is (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one.

What is the SMILES notation for (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one?

The canonical SMILES for (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one is COCO[C@H](COCc1ccccc1)[C@@H](C)/C=C/C=C/C(=O)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one?

The InChIKey is GWXUWHPGUARXEJ-HYGJXTIGSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-23(26(31-22-29-5)21-30-20-24-15-9-8-10-16-24)14-11-12-17-25(28)18-13-19-32-33(6,7)27(2,3)4/h8-12,14-17,23,26H,13,18-22H2,1-7H3/b14-11+,17-12+/t23-,26+/m0/s1.

What are the key properties of (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one?

(5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one has a molecular weight of 476.73 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,7E,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-10-(methoxymethoxy)-9-methyl-11-phenylmethoxyundeca-5,7-dien-4-one is sourced from PubChem (CID 102124894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).