5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol

C24H38O3S2 — CID 89329773

About 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol

5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol (PubChem CID 89329773) has the molecular formula C24H38O3S2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol
• PubChem CID: 89329773
• Molecular Formula: C24H38O3S2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.23
• IUPAC Name: 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol
• SMILES: CCCCCCC1(c2cc(O)c([C@@H]3C[C@H](O)CC[C@H]3C(C)C)c(O)c2)SCCS1
• InChI: InChI=1S/C24H38O3S2/c1-4-5-6-7-10-24(28-11-12-29-24)17-13-21(26)23(22(27)14-17)20-15-18(25)8-9-19(20)16(2)3/h13-14,16,18-20,25-27H,4-12,15H2,1-3H3/t18-,19+,20-/m1/s1
• InChIKey: FGXFHXXNYSJBFZ-HSALFYBXSA-N
• XLogP: 6.60
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol?

The IUPAC name of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol (CID 89329773) is 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol.

What is the SMILES notation for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol?

The canonical SMILES for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol is CCCCCCC1(c2cc(O)c([C@@H]3C[C@H](O)CC[C@H]3C(C)C)c(O)c2)SCCS1.

What is the InChIKey of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol?

The InChIKey is FGXFHXXNYSJBFZ-HSALFYBXSA-N. The full InChI is InChI=1S/C24H38O3S2/c1-4-5-6-7-10-24(28-11-12-29-24)17-13-21(26)23(22(27)14-17)20-15-18(25)8-9-19(20)16(2)3/h13-14,16,18-20,25-27H,4-12,15H2,1-3H3/t18-,19+,20-/m1/s1.

What are the key properties of 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol?

5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol has a molecular weight of 438.70 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol is sourced from PubChem (CID 89329773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).