(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one

C17H24O4S — CID 101123078

IUPAC(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one
SMILESCC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(C)(=O)=O
InChIInChI=1S/C17H24O4S/c1-13(10-15(3)22(4,19)20)17(11-14(2)18)21-12-16-8-6-5-7-9-16/h5-10,15,17H,11-12H2,1-4H3/b13-10-/t15-,17+/m0/s1
InChIKeyXHEXSFBQLLGRKP-GDKQZQJFSA-N
MW324.44 g/mol
LogP2.93
Rot. Bonds8

About (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one

(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one (PubChem CID 101123078) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one.

Molecular Properties

Compound Name(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one
PubChem CID101123078
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one
SMILESCC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(C)(=O)=O
InChIInChI=1S/C17H24O4S/c1-13(10-15(3)22(4,19)20)17(11-14(2)18)21-12-16-8-6-5-7-9-16/h5-10,15,17H,11-12H2,1-4H3/b13-10-/t15-,17+/m0/s1
InChIKeyXHEXSFBQLLGRKP-GDKQZQJFSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one?
The IUPAC name of (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one (CID 101123078) is (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one.
What is the SMILES notation for (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one?
The canonical SMILES for (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one is CC(=O)C[C@@H](OCc1ccccc1)/C(C)=C\[C@H](C)S(C)(=O)=O.
What is the InChIKey of (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one?
The InChIKey is XHEXSFBQLLGRKP-GDKQZQJFSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13(10-15(3)22(4,19)20)17(11-14(2)18)21-12-16-8-6-5-7-9-16/h5-10,15,17H,11-12H2,1-4H3/b13-10-/t15-,17+/m0/s1.
What are the key properties of (Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one?
(Z,4R,7S)-5-methyl-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one has a molecular weight of 324.44 g/mol, XLogP of 2.93, 8 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-7-methylsulfonyl-4-phenylmethoxyoct-5-en-2-one is sourced from PubChem (CID 101123078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).