(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one

C20H30O4S — CID 101123087

IUPAC(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
SMILESC/C(=C\[C@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12+/t16-,18-/m0/s1
InChIKeyGZJTVSWVXPAVSJ-QUJHGWJTSA-N
MW366.52 g/mol
LogP3.96
Rot. Bonds8

About (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one

(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one (PubChem CID 101123087) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one.

Molecular Properties

Compound Name(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
PubChem CID101123087
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
SMILESC/C(=C\[C@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12+/t16-,18-/m0/s1
InChIKeyGZJTVSWVXPAVSJ-QUJHGWJTSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one
CID 11153277
(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one
CID 101123075
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
2-phenylmethoxybutanoic acid
CID 11816388
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223

Frequently Asked Questions

What is the IUPAC name of (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The IUPAC name of (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one (CID 101123087) is (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one.
What is the SMILES notation for (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The canonical SMILES for (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one is C/C(=C\[C@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The InChIKey is GZJTVSWVXPAVSJ-QUJHGWJTSA-N. The full InChI is InChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12+/t16-,18-/m0/s1.
What are the key properties of (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one has a molecular weight of 366.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one is sourced from PubChem (CID 101123087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).