methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate

C30H42O6S — CID 11763173

About methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate

methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate (PubChem CID 11763173) has the molecular formula C30H42O6S and a molecular weight of 530.73 g/mol. Its IUPAC name is methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate.

Molecular Properties

• Compound Name: methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate
• PubChem CID: 11763173
• Molecular Formula: C30H42O6S
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.27
• IUPAC Name: methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate
• SMILES: COC(=O)C(/C=C(\C)CC/C=C(\C)CCC=C(C)C)(C/C(C)=C/COC(C)=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H42O6S/c1-23(2)13-11-14-24(3)15-12-16-25(4)21-30(29(32)35-7,22-26(5)19-20-36-27(6)31)37(33,34)28-17-9-8-10-18-28/h8-10,13,15,17-19,21H,11-12,14,16,20,22H2,1-7H3/b24-15+,25-21+,26-19+
• InChIKey: MGRPKMAKNJMPSS-DWONXFQBSA-N
• XLogP: 6.69
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate?

The IUPAC name of methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate (CID 11763173) is methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate.

What is the SMILES notation for methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate?

The canonical SMILES for methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate is COC(=O)C(/C=C(\C)CC/C=C(\C)CCC=C(C)C)(C/C(C)=C/COC(C)=O)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate?

The InChIKey is MGRPKMAKNJMPSS-DWONXFQBSA-N. The full InChI is InChI=1S/C30H42O6S/c1-23(2)13-11-14-24(3)15-12-16-25(4)21-30(29(32)35-7,22-26(5)19-20-36-27(6)31)37(33,34)28-17-9-8-10-18-28/h8-10,13,15,17-19,21H,11-12,14,16,20,22H2,1-7H3/b24-15+,25-21+,26-19+.

What are the key properties of methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate?

methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate has a molecular weight of 530.73 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate is sourced from PubChem (CID 11763173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).