(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one

C16H22O4S — CID 101123075

IUPAC(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one
SMILESCO[C@@H](CC(=O)c1ccccc1)/C(C)=C\[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C16H22O4S/c1-12(10-13(2)21(4,18)19)16(20-3)11-15(17)14-8-6-5-7-9-14/h5-10,13,16H,11H2,1-4H3/b12-10-/t13-,16+/m1/s1
InChIKeyGFBSASBHOLXSHJ-CEXFEBICSA-N
MW310.41 g/mol
LogP2.65
Rot. Bonds7

About (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one

(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one (PubChem CID 101123075) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one.

Molecular Properties

Compound Name(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one
PubChem CID101123075
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one
SMILESCO[C@@H](CC(=O)c1ccccc1)/C(C)=C\[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C16H22O4S/c1-12(10-13(2)21(4,18)19)16(20-3)11-15(17)14-8-6-5-7-9-14/h5-10,13,16H,11H2,1-4H3/b12-10-/t13-,16+/m1/s1
InChIKeyGFBSASBHOLXSHJ-CEXFEBICSA-N
XLogP2.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
(Z,4R,7S)-5-methyl-4-phenylmethoxy-7-trimethylsilylsulfonyloct-5-en-2-one
CID 11153277
4-chloro-3-hydroxy-1-phenylpentan-1-one
CID 15327489
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
3-methyl-1-phenyl-4-trimethylsilylbutan-1-one
CID 101447394
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519

Frequently Asked Questions

What is the IUPAC name of (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one?
The IUPAC name of (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one (CID 101123075) is (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one.
What is the SMILES notation for (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one?
The canonical SMILES for (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one is CO[C@@H](CC(=O)c1ccccc1)/C(C)=C\[C@@H](C)S(C)(=O)=O.
What is the InChIKey of (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one?
The InChIKey is GFBSASBHOLXSHJ-CEXFEBICSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(10-13(2)21(4,18)19)16(20-3)11-15(17)14-8-6-5-7-9-14/h5-10,13,16H,11H2,1-4H3/b12-10-/t13-,16+/m1/s1.
What are the key properties of (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one?
(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one has a molecular weight of 310.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one is sourced from PubChem (CID 101123075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).