(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one

C12H18O2Si — CID 56590135

IUPAC(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one
SMILESC/C(=C/C#C[Si](C)(C)C)[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/C12H18O2Si/c1-9(7-6-8-15(3,4)5)11-10(2)12(13)14-11/h7,10-11H,1-5H3/b9-7-/t10-,11+/m0/s1
InChIKeyDFKGUFXEAXWZRS-MHTFJADPSA-N
MW222.36 g/mol
LogP2.38
Rot. Bonds1

About (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one

(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one (PubChem CID 56590135) has the molecular formula C12H18O2Si and a molecular weight of 222.36 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one
PubChem CID56590135
Molecular FormulaC12H18O2Si
Molecular Weight222.36 g/mol
Exact Mass222.11
IUPAC Name(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one
SMILESC/C(=C/C#C[Si](C)(C)C)[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/C12H18O2Si/c1-9(7-6-8-15(3,4)5)11-10(2)12(13)14-11/h7,10-11H,1-5H3/b9-7-/t10-,11+/m0/s1
InChIKeyDFKGUFXEAXWZRS-MHTFJADPSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)-
CID 5374651
Agn-PC-0jtlmu
CID 601582
methyl (3S,4R)-4-ethoxy-3-methyl-2-trimethylsilylcyclobutene-1-carboxylate
CID 10633949
(3S,4S)-3-methyl-4-[(E)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one
CID 71480792
(3R,4R)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one
CID 71480888
dipropan-2-yl 2-[(Z)-5-acetyloxy-3-triethylsilylpent-3-enyl]propanedioate
CID 177510325

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one (CID 56590135) is (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one is C/C(=C/C#C[Si](C)(C)C)[C@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one?
The InChIKey is DFKGUFXEAXWZRS-MHTFJADPSA-N. The full InChI is InChI=1S/C12H18O2Si/c1-9(7-6-8-15(3,4)5)11-10(2)12(13)14-11/h7,10-11H,1-5H3/b9-7-/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one?
(3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one has a molecular weight of 222.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[(Z)-5-trimethylsilylpent-2-en-4-yn-2-yl]oxetan-2-one is sourced from PubChem (CID 56590135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).