(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one

C16H31O4PSi — CID 10893374

IUPAC(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one
SMILESCCOP(=O)(CC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C)OCC
InChIInChI=1S/C16H31O4PSi/c1-8-19-21(18,20-9-2)13-16(17)12-15(14(3)4)10-11-22(5,6)7/h14-15H,8-9,12-13H2,1-7H3/t15-/m0/s1
InChIKeyPPRIUQDDKYWVDE-HNNXBMFYSA-N
MW346.48 g/mol
LogP4.36
Rot. Bonds9

About (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one

(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one (PubChem CID 10893374) has the molecular formula C16H31O4PSi and a molecular weight of 346.48 g/mol. Its IUPAC name is (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one.

Molecular Properties

Compound Name(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one
PubChem CID10893374
Molecular FormulaC16H31O4PSi
Molecular Weight346.48 g/mol
Exact Mass346.17
IUPAC Name(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one
SMILESCCOP(=O)(CC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C)OCC
InChIInChI=1S/C16H31O4PSi/c1-8-19-21(18,20-9-2)13-16(17)12-15(14(3)4)10-11-22(5,6)7/h14-15H,8-9,12-13H2,1-7H3/t15-/m0/s1
InChIKeyPPRIUQDDKYWVDE-HNNXBMFYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one?
The IUPAC name of (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one (CID 10893374) is (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one.
What is the SMILES notation for (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one?
The canonical SMILES for (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one is CCOP(=O)(CC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C)OCC.
What is the InChIKey of (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one?
The InChIKey is PPRIUQDDKYWVDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31O4PSi/c1-8-19-21(18,20-9-2)13-16(17)12-15(14(3)4)10-11-22(5,6)7/h14-15H,8-9,12-13H2,1-7H3/t15-/m0/s1.
What are the key properties of (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one?
(4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one has a molecular weight of 346.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-diethoxyphosphoryl-4-propan-2-yl-6-trimethylsilylhex-5-yn-2-one is sourced from PubChem (CID 10893374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).