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

C14H26O2Si — CID 59264418

IUPACtrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one
SMILESC=C1[C@H](C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O2Si/c1-10-8-12(15)9-13(11(10)2)16-17(6,7)14(3,4)5/h10,13H,2,8-9H2,1,3-7H3/t10-,13-/m1/s1
InChIKeyVSKQTEPUZPMKSE-ZWNOBZJWSA-N
MW254.45 g/mol
LogP3.93
Rot. Bonds2

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

trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one (PubChem CID 59264418) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one
PubChem CID59264418
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one
SMILESC=C1[C@H](C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O2Si/c1-10-8-12(15)9-13(11(10)2)16-17(6,7)14(3,4)5/h10,13H,2,8-9H2,1,3-7H3/t10-,13-/m1/s1
InChIKeyVSKQTEPUZPMKSE-ZWNOBZJWSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one (CID 59264418) is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one is C=C1[C@H](C)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-methyl-4-methylidenecyclohexan-1-one?
The InChIKey is VSKQTEPUZPMKSE-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-10-8-12(15)9-13(11(10)2)16-17(6,7)14(3,4)5/h10,13H,2,8-9H2,1,3-7H3/t10-,13-/m1/s1.
What are the key properties of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one?
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one has a molecular weight of 254.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one is sourced from PubChem (CID 59264418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).