(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one

C16H22O3S — CID 10968413

IUPAC(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one
SMILESCC(C)CC(=O)C[C@@H](C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(2)11-15(17)12-14(3)9-10-20(18,19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t14-/m0/s1
InChIKeyNLSJVHIHDRQKQE-HBWSCVEGSA-N
MW294.42 g/mol
LogP3.62
Rot. Bonds7

About (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one

(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one (PubChem CID 10968413) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one.

Molecular Properties

Compound Name(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one
PubChem CID10968413
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one
SMILESCC(C)CC(=O)C[C@@H](C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(2)11-15(17)12-14(3)9-10-20(18,19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t14-/m0/s1
InChIKeyNLSJVHIHDRQKQE-HBWSCVEGSA-N
XLogP3.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one?
The IUPAC name of (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one (CID 10968413) is (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one.
What is the SMILES notation for (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one?
The canonical SMILES for (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one is CC(C)CC(=O)C[C@@H](C)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one?
The InChIKey is NLSJVHIHDRQKQE-HBWSCVEGSA-N. The full InChI is InChI=1S/C16H22O3S/c1-13(2)11-15(17)12-14(3)9-10-20(18,19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t14-/m0/s1.
What are the key properties of (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one?
(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one has a molecular weight of 294.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one is sourced from PubChem (CID 10968413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).