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

C18H32O14 — CID 89454391

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

(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal (PubChem CID 89454391) has the molecular formula C18H32O14 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
• PubChem CID: 89454391
• Molecular Formula: C18H32O14
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.18
• IUPAC Name: (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
• SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](C=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H32O14/c1-5-9(22)12(25)14(27)17(29-5)31-8(4-20)11(24)16(7(21)3-19)32-18-15(28)13(26)10(23)6(2)30-18/h4-19,21-28H,3H2,1-2H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
• InChIKey: BXXHKJRYCODRFC-GVTHJVTFSA-N
• XLogP: -5.68
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal (CID 89454391) is (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal.

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

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

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

The InChIKey is BXXHKJRYCODRFC-GVTHJVTFSA-N. The full InChI is InChI=1S/C18H32O14/c1-5-9(22)12(25)14(27)17(29-5)31-8(4-20)11(24)16(7(21)3-19)32-18-15(28)13(26)10(23)6(2)30-18/h4-19,21-28H,3H2,1-2H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1.

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

(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal has a molecular weight of 472.44 g/mol, XLogP of -5.68, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal is sourced from PubChem (CID 89454391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).