(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol

C22H36O4SSi — CID 140807472

IUPAC(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H36O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-19,21-23H,1,8-10H2,2-6H3/b17-16+/t18-,19+,21-,22-/m0/s1
InChIKeyIWWYKAUDRCIRCD-RQHQOVGOSA-N
MW424.68 g/mol
LogP5.18
Rot. Bonds12

About (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol

(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol (PubChem CID 140807472) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol.

Molecular Properties

Compound Name(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
PubChem CID140807472
Molecular FormulaC22H36O4SSi
Molecular Weight424.68 g/mol
Exact Mass424.21
IUPAC Name(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H36O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-19,21-23H,1,8-10H2,2-6H3/b17-16+/t18-,19+,21-,22-/m0/s1
InChIKeyIWWYKAUDRCIRCD-RQHQOVGOSA-N
XLogP5.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol 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 (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol?
The IUPAC name of (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol (CID 140807472) is (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol.
What is the SMILES notation for (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol?
The canonical SMILES for (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol is C=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol?
The InChIKey is IWWYKAUDRCIRCD-RQHQOVGOSA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-19,21-23H,1,8-10H2,2-6H3/b17-16+/t18-,19+,21-,22-/m0/s1.
What are the key properties of (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol?
(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol has a molecular weight of 424.68 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol is sourced from PubChem (CID 140807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).