(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one

C27H36O5S — CID 12000346

IUPAC(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
SMILESCOC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C/C=C(\C)CC[C@@H]12
InChIInChI=1S/C27H36O5S/c1-18(2)9-8-16-27-17-23(31-4)32-26(27)24-21(27)14-12-19(3)13-15-22(25(24)28)33(29,30)20-10-6-5-7-11-20/h5-7,9-11,13,21-24,26H,8,12,14-17H2,1-4H3/b19-13+/t21-,22?,23?,24+,26+,27-/m0/s1
InChIKeyKDYAKTOPBSAVJW-KVKVPTEASA-N
MW472.65 g/mol
LogP5.27
Rot. Bonds6

About (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one

(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one (PubChem CID 12000346) has the molecular formula C27H36O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one.

Molecular Properties

Compound Name(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
PubChem CID12000346
Molecular FormulaC27H36O5S
Molecular Weight472.65 g/mol
Exact Mass472.23
IUPAC Name(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
SMILESCOC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C/C=C(\C)CC[C@@H]12
InChIInChI=1S/C27H36O5S/c1-18(2)9-8-16-27-17-23(31-4)32-26(27)24-21(27)14-12-19(3)13-15-22(25(24)28)33(29,30)20-10-6-5-7-11-20/h5-7,9-11,13,21-24,26H,8,12,14-17H2,1-4H3/b19-13+/t21-,22?,23?,24+,26+,27-/m0/s1
InChIKeyKDYAKTOPBSAVJW-KVKVPTEASA-N
XLogP5.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-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

(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 164675972
1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one
CID 158595931
2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone
CID 12000345
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473258
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473259
(1R)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798639
(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798641
(1S)-1-(benzenesulfonyl)-1-[(2R,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798642
(1R)-1-(benzenesulfonyl)-1-[(2R,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798643
(1S)-1-(benzenesulfonyl)-1-[(2S,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 125114033
(1R)-1-(benzenesulfonyl)-1-[(2S,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 125114034
(2R,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 177621905

Frequently Asked Questions

What is the IUPAC name of (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one?
The IUPAC name of (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one (CID 12000346) is (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one.
What is the SMILES notation for (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one?
The canonical SMILES for (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one is COC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C/C=C(\C)CC[C@@H]12.
What is the InChIKey of (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one?
The InChIKey is KDYAKTOPBSAVJW-KVKVPTEASA-N. The full InChI is InChI=1S/C27H36O5S/c1-18(2)9-8-16-27-17-23(31-4)32-26(27)24-21(27)14-12-19(3)13-15-22(25(24)28)33(29,30)20-10-6-5-7-11-20/h5-7,9-11,13,21-24,26H,8,12,14-17H2,1-4H3/b19-13+/t21-,22?,23?,24+,26+,27-/m0/s1.
What are the key properties of (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one?
(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one has a molecular weight of 472.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one is sourced from PubChem (CID 12000346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).