trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one

C13H24O3Si — CID 67498887

IUPACtrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one
SMILESC=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-9-11(15)7-10(14)8-12(9)16-17(5,6)13(2,3)4/h11-12,15H,1,7-8H2,2-6H3/t11-,12-/m1/s1
InChIKeyRXTFEQIDMIOTRD-VXGBXAGGSA-N
MW256.42 g/mol
LogP2.66
Rot. Bonds2

About trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one

trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one (PubChem CID 67498887) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one
PubChem CID67498887
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one
SMILESC=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-9-11(15)7-10(14)8-12(9)16-17(5,6)13(2,3)4/h11-12,15H,1,7-8H2,2-6H3/t11-,12-/m1/s1
InChIKeyRXTFEQIDMIOTRD-VXGBXAGGSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.66
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'}

Analyze trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one (CID 67498887) is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one is C=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one?
The InChIKey is RXTFEQIDMIOTRD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-9-11(15)7-10(14)8-12(9)16-17(5,6)13(2,3)4/h11-12,15H,1,7-8H2,2-6H3/t11-,12-/m1/s1.
What are the key properties of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one?
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one has a molecular weight of 256.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexan-1-one is sourced from PubChem (CID 67498887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).