(2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

C18H32O16 — CID 121434423

About (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

(2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (PubChem CID 121434423) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
• PubChem CID: 121434423
• Molecular Formula: C18H32O16
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.17
• IUPAC Name: (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
• SMILES: O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H32O16/c19-1-6(33-18-16(30)14(28)12(26)8(3-21)34-18)10(24)9(23)5(22)4-31-17-15(29)13(27)11(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
• InChIKey: IUJLESNTQAKOJH-KHGWMYOXSA-N
• XLogP: -7.73
• TPSA: 276.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	-7.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?

The IUPAC name of (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (CID 121434423) is (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.

What is the SMILES notation for (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?

The canonical SMILES for (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?

The InChIKey is IUJLESNTQAKOJH-KHGWMYOXSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-6(33-18-16(30)14(28)12(26)8(3-21)34-18)10(24)9(23)5(22)4-31-17-15(29)13(27)11(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1.

What are the key properties of (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?

(2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal has a molecular weight of 504.44 g/mol, XLogP of -7.73, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is sourced from PubChem (CID 121434423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).