(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol

C27H46O4SSi — CID 14704706

About (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol (PubChem CID 14704706) has the molecular formula C27H46O4SSi and a molecular weight of 494.81 g/mol. Its IUPAC name is (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol.

Molecular Properties

• Compound Name: (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
• PubChem CID: 14704706
• Molecular Formula: C27H46O4SSi
• Molecular Weight: 494.81 g/mol
• Exact Mass: 494.29
• IUPAC Name: (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
• SMILES: CC(C)=CCC/C(C)=C/C(C[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H46O4SSi/c1-21(2)15-14-16-22(3)19-25(32(29,30)24-17-12-11-13-18-24)20-27(8,28)23(4)31-33(9,10)26(5,6)7/h11-13,15,17-19,23,25,28H,14,16,20H2,1-10H3/b22-19+/t23-,25?,27+/m1/s1
• InChIKey: ZMYYGCMUHBKBND-ZMLLGCKPSA-N
• XLogP: 7.07
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol?

The IUPAC name of (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol (CID 14704706) is (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol.

What is the SMILES notation for (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol?

The canonical SMILES for (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol is CC(C)=CCC/C(C)=C/C(C[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol?

The InChIKey is ZMYYGCMUHBKBND-ZMLLGCKPSA-N. The full InChI is InChI=1S/C27H46O4SSi/c1-21(2)15-14-16-22(3)19-25(32(29,30)24-17-12-11-13-18-24)20-27(8,28)23(4)31-33(9,10)26(5,6)7/h11-13,15,17-19,23,25,28H,14,16,20H2,1-10H3/b22-19+/t23-,25?,27+/m1/s1.

What are the key properties of (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol?

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol has a molecular weight of 494.81 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol is sourced from PubChem (CID 14704706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).