(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one

C16H24O4Si — CID 10566779

IUPAC(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one
SMILESCOc1cc([C@]2(CO)CCC2=O)c([Si](C)(C)C)cc1OC
InChIInChI=1S/C16H24O4Si/c1-19-12-8-11(16(10-17)7-6-15(16)18)14(21(3,4)5)9-13(12)20-2/h8-9,17H,6-7,10H2,1-5H3/t16-/m1/s1
InChIKeyJDPSETDFQXUCAV-MRXNPFEDSA-N
MW308.45 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one

(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one (PubChem CID 10566779) has the molecular formula C16H24O4Si and a molecular weight of 308.45 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one
PubChem CID10566779
Molecular FormulaC16H24O4Si
Molecular Weight308.45 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one
SMILESCOc1cc([C@]2(CO)CCC2=O)c([Si](C)(C)C)cc1OC
InChIInChI=1S/C16H24O4Si/c1-19-12-8-11(16(10-17)7-6-15(16)18)14(21(3,4)5)9-13(12)20-2/h8-9,17H,6-7,10H2,1-5H3/t16-/m1/s1
InChIKeyJDPSETDFQXUCAV-MRXNPFEDSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one?
The IUPAC name of (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one (CID 10566779) is (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one is COc1cc([C@]2(CO)CCC2=O)c([Si](C)(C)C)cc1OC.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one?
The InChIKey is JDPSETDFQXUCAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24O4Si/c1-19-12-8-11(16(10-17)7-6-15(16)18)14(21(3,4)5)9-13(12)20-2/h8-9,17H,6-7,10H2,1-5H3/t16-/m1/s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one?
(2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one has a molecular weight of 308.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-2-trimethylsilylphenyl)-2-(hydroxymethyl)cyclobutan-1-one is sourced from PubChem (CID 10566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).