cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one

C16H32O4Si — CID 89258133

IUPACcis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one
SMILESCCC(OC)O[C@@H]1CC(=O)C[C@H](CC(C)(C)[Si](C)(C)O)C1
InChIInChI=1S/C16H32O4Si/c1-7-15(19-4)20-14-9-12(8-13(17)10-14)11-16(2,3)21(5,6)18/h12,14-15,18H,7-11H2,1-6H3/t12-,14-,15?/m0/s1
InChIKeyVCEVMHNGJLYVPD-XRJCJLGXSA-N
MW316.51 g/mol
LogP3.49
Rot. Bonds7

About cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one

cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one (PubChem CID 89258133) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one
PubChem CID89258133
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Namecis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one
SMILESCCC(OC)O[C@@H]1CC(=O)C[C@H](CC(C)(C)[Si](C)(C)O)C1
InChIInChI=1S/C16H32O4Si/c1-7-15(19-4)20-14-9-12(8-13(17)10-14)11-16(2,3)21(5,6)18/h12,14-15,18H,7-11H2,1-6H3/t12-,14-,15?/m0/s1
InChIKeyVCEVMHNGJLYVPD-XRJCJLGXSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one (CID 89258133) is cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one is CCC(OC)O[C@@H]1CC(=O)C[C@H](CC(C)(C)[Si](C)(C)O)C1.
What is the InChIKey of cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one?
The InChIKey is VCEVMHNGJLYVPD-XRJCJLGXSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-7-15(19-4)20-14-9-12(8-13(17)10-14)11-16(2,3)21(5,6)18/h12,14-15,18H,7-11H2,1-6H3/t12-,14-,15?/m0/s1.
What are the key properties of cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one?
cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one has a molecular weight of 316.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one is sourced from PubChem (CID 89258133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).