(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol

C22H44O3Si2 — CID 91868233

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si2/c1-13-15-20(25-27(11,12)22(6,7)8)18(16-17-23)19(14-2)24-26(9,10)21(3,4)5/h1,14,18-20,23H,2,15-17H2,3-12H3/t18-,19-,20+/m1/s1
InChIKeyWQKOTRHAJRNGSG-AQNXPRMDSA-N
MW412.76 g/mol
LogP5.98
Rot. Bonds10

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol (PubChem CID 91868233) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
PubChem CID91868233
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si2/c1-13-15-20(25-27(11,12)22(6,7)8)18(16-17-23)19(14-2)24-26(9,10)21(3,4)5/h1,14,18-20,23H,2,15-17H2,3-12H3/t18-,19-,20+/m1/s1
InChIKeyWQKOTRHAJRNGSG-AQNXPRMDSA-N
XLogP5.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
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 (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol (CID 91868233) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol is C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol?
The InChIKey is WQKOTRHAJRNGSG-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-13-15-20(25-27(11,12)22(6,7)8)18(16-17-23)19(14-2)24-26(9,10)21(3,4)5/h1,14,18-20,23H,2,15-17H2,3-12H3/t18-,19-,20+/m1/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol has a molecular weight of 412.76 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol is sourced from PubChem (CID 91868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).