trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one

C17H32O4Si — CID 69112787

IUPACtrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@H](OC2CCCCO2)C1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15-,16?/m0/s1
InChIKeyQRMGZWGBJONBIH-KSCSMHSMSA-N
MW328.53 g/mol
LogP4.04
Rot. Bonds4

About trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one

trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one (PubChem CID 69112787) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
PubChem CID69112787
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@H](OC2CCCCO2)C1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15-,16?/m0/s1
InChIKeyQRMGZWGBJONBIH-KSCSMHSMSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-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-(oxan-2-yloxy)cyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one (CID 69112787) is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@H](OC2CCCCO2)C1.
What is the InChIKey of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
The InChIKey is QRMGZWGBJONBIH-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15-,16?/m0/s1.
What are the key properties of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one has a molecular weight of 328.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one is sourced from PubChem (CID 69112787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).