(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one

C19H30O4SSi — CID 11153277

IUPAC(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one
SMILESCC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(=O)(=O)[Si](C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-15(12-17(3)24(21,22)25(4,5)6)19(13-16(2)20)23-14-18-10-8-7-9-11-18/h7-12,17,19H,13-14H2,1-6H3/b15-12-/t17-,19+/m0/s1
InChIKeySOXBEAXWHUOIHU-ZWBWRASZSA-N
MW382.60 g/mol
LogP4.14
Rot. Bonds9

About (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one

(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one (PubChem CID 11153277) has the molecular formula C19H30O4SSi and a molecular weight of 382.60 g/mol. Its IUPAC name is (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one.

Molecular Properties

Compound Name(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one
PubChem CID11153277
Molecular FormulaC19H30O4SSi
Molecular Weight382.60 g/mol
Exact Mass382.16
IUPAC Name(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one
SMILESCC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(=O)(=O)[Si](C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-15(12-17(3)24(21,22)25(4,5)6)19(13-16(2)20)23-14-18-10-8-7-9-11-18/h7-12,17,19H,13-14H2,1-6H3/b15-12-/t17-,19+/m0/s1
InChIKeySOXBEAXWHUOIHU-ZWBWRASZSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 54.14
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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Related Compounds

(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
CID 101123087
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
CID 158311218
2-phenylmethoxybutanoic acid
CID 11816388
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215

Frequently Asked Questions

What is the IUPAC name of (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one?
The IUPAC name of (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one (CID 11153277) is (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one.
What is the SMILES notation for (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one?
The canonical SMILES for (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one is CC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(=O)(=O)[Si](C)(C)C.
What is the InChIKey of (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one?
The InChIKey is SOXBEAXWHUOIHU-ZWBWRASZSA-N. The full InChI is InChI=1S/C19H30O4SSi/c1-15(12-17(3)24(21,22)25(4,5)6)19(13-16(2)20)23-14-18-10-8-7-9-11-18/h7-12,17,19H,13-14H2,1-6H3/b15-12-/t17-,19+/m0/s1.
What are the key properties of (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one?
(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one has a molecular weight of 382.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one is sourced from PubChem (CID 11153277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).