4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol

C20H27NO7S — CID 21021609

About 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol

4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 21021609) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol
• PubChem CID: 21021609
• Molecular Formula: C20H27NO7S
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.15
• IUPAC Name: 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol
• SMILES: Cc1ccc(SC2C3OCC(O3)C(NC3C=C(CO)C(O)C(O)C3O)C2O)cc1
• InChI: InChI=1S/C20H27NO7S/c1-9-2-4-11(5-3-9)29-19-17(25)14(13-8-27-20(19)28-13)21-12-6-10(7-22)15(23)18(26)16(12)24/h2-6,12-26H,7-8H2,1H3
• InChIKey: NHHRQRINBGNLJG-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol?

The IUPAC name of 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol (CID 21021609) is 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol is Cc1ccc(SC2C3OCC(O3)C(NC3C=C(CO)C(O)C(O)C3O)C2O)cc1.

What is the InChIKey of 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol?

The InChIKey is NHHRQRINBGNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-9-2-4-11(5-3-9)29-19-17(25)14(13-8-27-20(19)28-13)21-12-6-10(7-22)15(23)18(26)16(12)24/h2-6,12-26H,7-8H2,1H3.

What are the key properties of 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol?

4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 425.50 g/mol, XLogP of -1.09, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).