[(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate

C27H48O4Si — CID 25187314

About [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate

[(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate (PubChem CID 25187314) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate
• PubChem CID: 25187314
• Molecular Formula: C27H48O4Si
• Molecular Weight: 464.76 g/mol
• Exact Mass: 464.33
• IUPAC Name: [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate
• SMILES: C=CC(=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC#CC)[C@@H](C=C)CC
• InChI: InChI=1S/C27H48O4Si/c1-13-17-18-20(5)26(29-10)21(6)23(31-32(11,12)27(7,8)9)19-24(22(14-2)15-3)30-25(28)16-4/h14,16,20-24,26H,2,4,15,18-19H2,1,3,5-12H3/t20-,21-,22-,23+,24+,26+/m0/s1
• InChIKey: CATMNFAYLDYPGD-ICORKZACSA-N
• XLogP: 6.78
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate?

The IUPAC name of [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate (CID 25187314) is [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate.

What is the SMILES notation for [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate?

The canonical SMILES for [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate is C=CC(=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC#CC)[C@@H](C=C)CC.

What is the InChIKey of [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate?

The InChIKey is CATMNFAYLDYPGD-ICORKZACSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-13-17-18-20(5)26(29-10)21(6)23(31-32(11,12)27(7,8)9)19-24(22(14-2)15-3)30-25(28)16-4/h14,16,20-24,26H,2,4,15,18-19H2,1,3,5-12H3/t20-,21-,22-,23+,24+,26+/m0/s1.

What are the key properties of [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate?

[(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate has a molecular weight of 464.76 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-methoxy-7,9-dimethyltridec-1-en-11-yn-4-yl] prop-2-enoate is sourced from PubChem (CID 25187314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).