(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one

C14H28O4SSi — CID 177449026

IUPAC(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one
SMILESCC(=O)[C@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C\[C@H](C)S(C)(=O)=O
InChIInChI=1S/C14H28O4SSi/c1-10(9-11(2)19(5,16)17)14(12(3)13(4)15)18-20(6,7)8/h9,11-12,14H,1-8H3/b10-9-/t11-,12-,14-/m0/s1
InChIKeyWUHPHYDXRORUCR-RYCWWULWSA-N
MW320.53 g/mol
LogP2.81
Rot. Bonds7

About (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one

(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one (PubChem CID 177449026) has the molecular formula C14H28O4SSi and a molecular weight of 320.53 g/mol. Its IUPAC name is (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one.

Molecular Properties

Compound Name(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one
PubChem CID177449026
Molecular FormulaC14H28O4SSi
Molecular Weight320.53 g/mol
Exact Mass320.15
IUPAC Name(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one
SMILESCC(=O)[C@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C\[C@H](C)S(C)(=O)=O
InChIInChI=1S/C14H28O4SSi/c1-10(9-11(2)19(5,16)17)14(12(3)13(4)15)18-20(6,7)8/h9,11-12,14H,1-8H3/b10-9-/t11-,12-,14-/m0/s1
InChIKeyWUHPHYDXRORUCR-RYCWWULWSA-N
XLogP2.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one?
The IUPAC name of (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one (CID 177449026) is (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one.
What is the SMILES notation for (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one?
The canonical SMILES for (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one is CC(=O)[C@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C\[C@H](C)S(C)(=O)=O.
What is the InChIKey of (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one?
The InChIKey is WUHPHYDXRORUCR-RYCWWULWSA-N. The full InChI is InChI=1S/C14H28O4SSi/c1-10(9-11(2)19(5,16)17)14(12(3)13(4)15)18-20(6,7)8/h9,11-12,14H,1-8H3/b10-9-/t11-,12-,14-/m0/s1.
What are the key properties of (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one?
(Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one has a molecular weight of 320.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R,4R,7S)-3,5-dimethyl-7-methylsulfonyl-4-trimethylsilyloxyoct-5-en-2-one is sourced from PubChem (CID 177449026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).