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

C13H26O4Si — CID 11521923

IUPAC(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C13H26O4Si/c1-8-7-9(11(15)12(16)10(8)14)17-18(5,6)13(2,3)4/h8-9,11-12,15-16H,7H2,1-6H3/t8-,9-,11+,12-/m1/s1
InChIKeyTZUPMRBYLLPSLH-PKZYVASSSA-N
MW274.43 g/mol
LogP1.71
Rot. Bonds2

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

(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one (PubChem CID 11521923) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one
PubChem CID11521923
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C13H26O4Si/c1-8-7-9(11(15)12(16)10(8)14)17-18(5,6)13(2,3)4/h8-9,11-12,15-16H,7H2,1-6H3/t8-,9-,11+,12-/m1/s1
InChIKeyTZUPMRBYLLPSLH-PKZYVASSSA-N
XLogP1.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one?
The IUPAC name of (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one (CID 11521923) is (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one is C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1=O.
What is the InChIKey of (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one?
The InChIKey is TZUPMRBYLLPSLH-PKZYVASSSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-8-7-9(11(15)12(16)10(8)14)17-18(5,6)13(2,3)4/h8-9,11-12,15-16H,7H2,1-6H3/t8-,9-,11+,12-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one?
(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one has a molecular weight of 274.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 11521923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).