[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid

C22H34O5S — CID 46946828

About [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid

[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid (PubChem CID 46946828) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid.

Molecular Properties

• Compound Name: [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid
• PubChem CID: 46946828
• Molecular Formula: C22H34O5S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.21
• IUPAC Name: [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid
• SMILES: CC(C)CCCC(C)C/C=C/C1(C)CCc2cc(OCS(=O)(=O)O)ccc2O1
• InChI: InChI=1S/C22H34O5S/c1-17(2)7-5-8-18(3)9-6-13-22(4)14-12-19-15-20(10-11-21(19)27-22)26-16-28(23,24)25/h6,10-11,13,15,17-18H,5,7-9,12,14,16H2,1-4H3,(H,23,24,25)/b13-6+
• InChIKey: OACYWALECUSMHH-AWNIVKPZSA-N
• XLogP: 5.40
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid?

The IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid (CID 46946828) is [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid.

What is the SMILES notation for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid?

The canonical SMILES for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid is CC(C)CCCC(C)C/C=C/C1(C)CCc2cc(OCS(=O)(=O)O)ccc2O1.

What is the InChIKey of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid?

The InChIKey is OACYWALECUSMHH-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H34O5S/c1-17(2)7-5-8-18(3)9-6-13-22(4)14-12-19-15-20(10-11-21(19)27-22)26-16-28(23,24)25/h6,10-11,13,15,17-18H,5,7-9,12,14,16H2,1-4H3,(H,23,24,25)/b13-6+.

What are the key properties of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid?

[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid has a molecular weight of 410.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid is sourced from PubChem (CID 46946828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).