(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one

C15H28O4Si — CID 102245347

IUPAC(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)C#C[C@@H](O)[C@@H](C)O
InChIInChI=1S/C15H28O4Si/c1-11(10-19-20(6,7)15(3,4)5)13(17)8-9-14(18)12(2)16/h11-12,14,16,18H,10H2,1-7H3/t11-,12+,14+/m0/s1
InChIKeyGHADGNZPDMFMKR-OUCADQQQSA-N
MW300.47 g/mol
LogP1.96
Rot. Bonds5

About (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one

(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one (PubChem CID 102245347) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one.

Molecular Properties

Compound Name(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one
PubChem CID102245347
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)C#C[C@@H](O)[C@@H](C)O
InChIInChI=1S/C15H28O4Si/c1-11(10-19-20(6,7)15(3,4)5)13(17)8-9-14(18)12(2)16/h11-12,14,16,18H,10H2,1-7H3/t11-,12+,14+/m0/s1
InChIKeyGHADGNZPDMFMKR-OUCADQQQSA-N
XLogP1.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
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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Related Compounds

(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
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-4-yn-3-one
CID 102325120

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one?
The IUPAC name of (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one (CID 102245347) is (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one.
What is the SMILES notation for (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one?
The canonical SMILES for (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one is C[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)C#C[C@@H](O)[C@@H](C)O.
What is the InChIKey of (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one?
The InChIKey is GHADGNZPDMFMKR-OUCADQQQSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-11(10-19-20(6,7)15(3,4)5)13(17)8-9-14(18)12(2)16/h11-12,14,16,18H,10H2,1-7H3/t11-,12+,14+/m0/s1.
What are the key properties of (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one?
(2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one has a molecular weight of 300.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-methyloct-4-yn-3-one is sourced from PubChem (CID 102245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).