(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one

C26H56O5Si3 — CID 10896760

About (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one

(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one (PubChem CID 10896760) has the molecular formula C26H56O5Si3 and a molecular weight of 532.99 g/mol. Its IUPAC name is (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one.

Molecular Properties

• Compound Name: (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
• PubChem CID: 10896760
• Molecular Formula: C26H56O5Si3
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.34
• IUPAC Name: (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
• SMILES: C/C=C/C(=O)[C@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C26H56O5Si3/c1-16-17-23(27)20(2)25(31-33(11,12)13)21(3)24(30-32(8,9)10)18-22(19-28-7)29-34(14,15)26(4,5)6/h16-17,20-22,24-25H,18-19H2,1-15H3/b17-16+/t20-,21-,22+,24+,25+/m0/s1
• InChIKey: BCXFAHOIBCYCOZ-XBGYRBSESA-N
• XLogP: 7.27
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one?

The IUPAC name of (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one (CID 10896760) is (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one.

What is the SMILES notation for (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one?

The canonical SMILES for (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one is C/C=C/C(=O)[C@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C.

What is the InChIKey of (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one?

The InChIKey is BCXFAHOIBCYCOZ-XBGYRBSESA-N. The full InChI is InChI=1S/C26H56O5Si3/c1-16-17-23(27)20(2)25(31-33(11,12)13)21(3)24(30-32(8,9)10)18-22(19-28-7)29-34(14,15)26(4,5)6/h16-17,20-22,24-25H,18-19H2,1-15H3/b17-16+/t20-,21-,22+,24+,25+/m0/s1.

What are the key properties of (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one?

(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one has a molecular weight of 532.99 g/mol, XLogP of 7.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one is sourced from PubChem (CID 10896760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).