(1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one

C28H50O4Si2 — CID 134952484

About (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one

(1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one (PubChem CID 134952484) has the molecular formula C28H50O4Si2 and a molecular weight of 506.88 g/mol. Its IUPAC name is (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one.

Molecular Properties

• Compound Name: (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one
• PubChem CID: 134952484
• Molecular Formula: C28H50O4Si2
• Molecular Weight: 506.88 g/mol
• Exact Mass: 506.32
• IUPAC Name: (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one
• SMILES: C[C@H]1CCCC#C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
• InChI: InChI=1S/C28H50O4Si2/c1-21-15-13-12-14-16-22-19-23(31-33(8,9)27(2,3)4)20-24(22)25(17-18-26(29)30-21)32-34(10,11)28(5,6)7/h17-18,21-25H,12-13,15,19-20H2,1-11H3/b18-17+/t21-,22+,23-,24+,25+/m0/s1
• InChIKey: DIMUZLPYRLXPQL-YRZINMBCSA-N
• XLogP: 7.47
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.88
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one?

The IUPAC name of (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one (CID 134952484) is (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one.

What is the SMILES notation for (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one?

The canonical SMILES for (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one is C[C@H]1CCCC#C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1.

What is the InChIKey of (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one?

The InChIKey is DIMUZLPYRLXPQL-YRZINMBCSA-N. The full InChI is InChI=1S/C28H50O4Si2/c1-21-15-13-12-14-16-22-19-23(31-33(8,9)27(2,3)4)20-24(22)25(17-18-26(29)30-21)32-34(10,11)28(5,6)7/h17-18,21-25H,12-13,15,19-20H2,1-11H3/b18-17+/t21-,22+,23-,24+,25+/m0/s1.

What are the key properties of (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one?

(1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one has a molecular weight of 506.88 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one is sourced from PubChem (CID 134952484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).