(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C24H41NO8S — CID 67253288

About (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 67253288) has the molecular formula C24H41NO8S and a molecular weight of 503.66 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
• PubChem CID: 67253288
• Molecular Formula: C24H41NO8S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.26
• IUPAC Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
• SMILES: CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C18H28O3S.C6H13NO5/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;7-3-5(10)4(9)2(1-8)12-6(3)11/h9-10,13,15H,3-8,11-12,14H2,1-2H3;2-6,8-11H,1,7H2/t;2-,3-,4-,5-,6-/m.1/s1
• InChIKey: QKHWHKQJAIDCQO-WVJTXMBQSA-N
• XLogP: 1.20
• TPSA: 151.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?

The IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 67253288) is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

What is the SMILES notation for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?

The canonical SMILES for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?

The InChIKey is QKHWHKQJAIDCQO-WVJTXMBQSA-N. The full InChI is InChI=1S/C18H28O3S.C6H13NO5/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;7-3-5(10)4(9)2(1-8)12-6(3)11/h9-10,13,15H,3-8,11-12,14H2,1-2H3;2-6,8-11H,1,7H2/t;2-,3-,4-,5-,6-/m.1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 503.66 g/mol, XLogP of 1.20, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 67253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).