(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one

C14H26O3Si — CID 132532615

IUPAC(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)[C@H]([Si](C)(C)C)[C@@]1(C)O
InChIInChI=1S/C14H26O3Si/c1-13(2,3)9-10(15)12(18(6,7)8)14(4,16)11(9)17-5/h12,16H,1-8H3/t12-,14-/m0/s1
InChIKeyHCCJCWNOKAXSKL-JSGCOSHPSA-N
MW270.44 g/mol
LogP2.98
Rot. Bonds2

About (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one

(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one (PubChem CID 132532615) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one
PubChem CID132532615
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)[C@H]([Si](C)(C)C)[C@@]1(C)O
InChIInChI=1S/C14H26O3Si/c1-13(2,3)9-10(15)12(18(6,7)8)14(4,16)11(9)17-5/h12,16H,1-8H3/t12-,14-/m0/s1
InChIKeyHCCJCWNOKAXSKL-JSGCOSHPSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one (CID 132532615) is (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one is COC1=C(C(C)(C)C)C(=O)[C@H]([Si](C)(C)C)[C@@]1(C)O.
What is the InChIKey of (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one?
The InChIKey is HCCJCWNOKAXSKL-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-13(2,3)9-10(15)12(18(6,7)8)14(4,16)11(9)17-5/h12,16H,1-8H3/t12-,14-/m0/s1.
What are the key properties of (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one?
(4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one has a molecular weight of 270.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-tert-butyl-4-hydroxy-3-methoxy-4-methyl-5-trimethylsilylcyclopent-2-en-1-one is sourced from PubChem (CID 132532615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).