(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one

C13H25O4PSi — CID 23636318

IUPAC(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one
SMILESCOP(=O)(CC(=O)C[C@@H](C)CC#C[Si](C)(C)C)OC
InChIInChI=1S/C13H25O4PSi/c1-12(8-7-9-19(4,5)6)10-13(14)11-18(15,16-2)17-3/h12H,8,10-11H2,1-6H3/t12-/m0/s1
InChIKeyQCIHKPPYRBHDHJ-LBPRGKRZSA-N
MW304.40 g/mol
LogP3.34
Rot. Bonds7

About (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one

(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one (PubChem CID 23636318) has the molecular formula C13H25O4PSi and a molecular weight of 304.40 g/mol. Its IUPAC name is (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one.

Molecular Properties

Compound Name(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one
PubChem CID23636318
Molecular FormulaC13H25O4PSi
Molecular Weight304.40 g/mol
Exact Mass304.13
IUPAC Name(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one
SMILESCOP(=O)(CC(=O)C[C@@H](C)CC#C[Si](C)(C)C)OC
InChIInChI=1S/C13H25O4PSi/c1-12(8-7-9-19(4,5)6)10-13(14)11-18(15,16-2)17-3/h12H,8,10-11H2,1-6H3/t12-/m0/s1
InChIKeyQCIHKPPYRBHDHJ-LBPRGKRZSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-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 (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one?
The IUPAC name of (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one (CID 23636318) is (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one.
What is the SMILES notation for (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one?
The canonical SMILES for (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one is COP(=O)(CC(=O)C[C@@H](C)CC#C[Si](C)(C)C)OC.
What is the InChIKey of (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one?
The InChIKey is QCIHKPPYRBHDHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25O4PSi/c1-12(8-7-9-19(4,5)6)10-13(14)11-18(15,16-2)17-3/h12H,8,10-11H2,1-6H3/t12-/m0/s1.
What are the key properties of (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one?
(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one has a molecular weight of 304.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one is sourced from PubChem (CID 23636318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).