(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one

C28H36O5S — CID 10983733

IUPAC(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one
SMILESCCCCCCC1O[C@@H](CCOCc2ccccc2)/C=C\CC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H36O5S/c1-2-3-4-11-18-26-28(29)27(34(30,31)25-16-9-6-10-17-25)19-12-15-24(33-26)20-21-32-22-23-13-7-5-8-14-23/h5-10,12-17,24,26-27H,2-4,11,18-22H2,1H3/b15-12-/t24-,26?,27?/m1/s1
InChIKeyJBZITXRNULCERJ-BMRKNWFVSA-N
MW484.66 g/mol
LogP5.69
Rot. Bonds12

About (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one

(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one (PubChem CID 10983733) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one.

Molecular Properties

Compound Name(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one
PubChem CID10983733
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Name(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one
SMILESCCCCCCC1O[C@@H](CCOCc2ccccc2)/C=C\CC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H36O5S/c1-2-3-4-11-18-26-28(29)27(34(30,31)25-16-9-6-10-17-25)19-12-15-24(33-26)20-21-32-22-23-13-7-5-8-14-23/h5-10,12-17,24,26-27H,2-4,11,18-22H2,1H3/b15-12-/t24-,26?,27?/m1/s1
InChIKeyJBZITXRNULCERJ-BMRKNWFVSA-N
XLogP5.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one with MolForge

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Related Compounds

2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
3-Benzyl-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 11439632
2-Ethyl-2-methyl-5-{4-(methylsulfonyl)phenyl}-4-phenyl-3(2h)-furanone
CID 11164138
2,2-Diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 11257224
(2-Oxo-1-phenyl-2-phenylsulfanylethyl) acetate
CID 24972413
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[2-(4-Methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
CID 134907614
1-Phenylmethoxy-3-phenylsulfanylpropan-2-one
CID 22905766
2-(4-Fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde
CID 57165716
2-Ethyl-5-(2-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)furan-3-one
CID 69958466
4-[[4-[(4-Fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
CID 70924329
2-(3-Fluorophenyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 141028007

Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one?
The IUPAC name of (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one (CID 10983733) is (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one.
What is the SMILES notation for (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one?
The canonical SMILES for (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one is CCCCCCC1O[C@@H](CCOCc2ccccc2)/C=C\CC(S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one?
The InChIKey is JBZITXRNULCERJ-BMRKNWFVSA-N. The full InChI is InChI=1S/C28H36O5S/c1-2-3-4-11-18-26-28(29)27(34(30,31)25-16-9-6-10-17-25)19-12-15-24(33-26)20-21-32-22-23-13-7-5-8-14-23/h5-10,12-17,24,26-27H,2-4,11,18-22H2,1H3/b15-12-/t24-,26?,27?/m1/s1.
What are the key properties of (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one?
(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one has a molecular weight of 484.66 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one is sourced from PubChem (CID 10983733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).