(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one

C24H46O4Si2 — CID 159573847

IUPAC(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C#C[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O2Si.C12H22O2Si/c2*1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10-11,13H,9H2,2-7H3;1,10H,9H2,2-7H3/t10-,11+;10-/m00/s1
InChIKeyMIDQBULLOWUCCT-ZVBYIBDDSA-N
MW454.80 g/mol
LogP5.49
Rot. Bonds8

About (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one

(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one (PubChem CID 159573847) has the molecular formula C24H46O4Si2 and a molecular weight of 454.80 g/mol. Its IUPAC name is (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one.

Molecular Properties

Compound Name(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
PubChem CID159573847
Molecular FormulaC24H46O4Si2
Molecular Weight454.80 g/mol
Exact Mass454.29
IUPAC Name(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C#C[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O2Si.C12H22O2Si/c2*1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10-11,13H,9H2,2-7H3;1,10H,9H2,2-7H3/t10-,11+;10-/m00/s1
InChIKeyMIDQBULLOWUCCT-ZVBYIBDDSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', '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)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The IUPAC name of (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one (CID 159573847) is (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one.
What is the SMILES notation for (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The canonical SMILES for (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one is C#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C#C[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The InChIKey is MIDQBULLOWUCCT-ZVBYIBDDSA-N. The full InChI is InChI=1S/C12H24O2Si.C12H22O2Si/c2*1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10-11,13H,9H2,2-7H3;1,10H,9H2,2-7H3/t10-,11+;10-/m00/s1.
What are the key properties of (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one has a molecular weight of 454.80 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-ol;(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one is sourced from PubChem (CID 159573847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).