(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one

C23H44O3Si2 — CID 87486896

IUPAC(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)CC)[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-14-17-20(26-28(12,13)23(7,8)9)21(18(24)15-2)19(16-3)25-27(10,11)22(4,5)6/h1,16,19-21H,3,15,17H2,2,4-13H3/t19-,20+,21-/m0/s1
InChIKeyYPTRPHLSRSXOIN-HBMCJLEFSA-N
MW424.77 g/mol
LogP6.57
Rot. Bonds10

About (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one

(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one (PubChem CID 87486896) has the molecular formula C23H44O3Si2 and a molecular weight of 424.77 g/mol. Its IUPAC name is (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one.

Molecular Properties

Compound Name(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one
PubChem CID87486896
Molecular FormulaC23H44O3Si2
Molecular Weight424.77 g/mol
Exact Mass424.28
IUPAC Name(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)CC)[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-14-17-20(26-28(12,13)23(7,8)9)21(18(24)15-2)19(16-3)25-27(10,11)22(4,5)6/h1,16,19-21H,3,15,17H2,2,4-13H3/t19-,20+,21-/m0/s1
InChIKeyYPTRPHLSRSXOIN-HBMCJLEFSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one?
The IUPAC name of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one (CID 87486896) is (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one.
What is the SMILES notation for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one?
The canonical SMILES for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)CC)[C@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one?
The InChIKey is YPTRPHLSRSXOIN-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H44O3Si2/c1-14-17-20(26-28(12,13)23(7,8)9)21(18(24)15-2)19(16-3)25-27(10,11)22(4,5)6/h1,16,19-21H,3,15,17H2,2,4-13H3/t19-,20+,21-/m0/s1.
What are the key properties of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one?
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one has a molecular weight of 424.77 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one is sourced from PubChem (CID 87486896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).