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

C12H22O10 — CID 155231290

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

2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal (PubChem CID 155231290) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
• PubChem CID: 155231290
• Molecular Formula: C12H22O10
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.12
• IUPAC Name: 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
• SMILES: C[C@@H]1OC(C(O)(C=O)C(O)C(O)C(O)CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O10/c1-4-6(16)8(18)9(19)11(22-4)12(21,3-14)10(20)7(17)5(15)2-13/h3-11,13,15-21H,2H2,1H3/t4-,5?,6+,7?,8+,9-,10?,11?,12?/m0/s1
• InChIKey: KWZKZTQEILUJAS-UENPBATRSA-N
• XLogP: -5.14
• TPSA: 188.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.30
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal (CID 155231290) is 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal.

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

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

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

The InChIKey is KWZKZTQEILUJAS-UENPBATRSA-N. The full InChI is InChI=1S/C12H22O10/c1-4-6(16)8(18)9(19)11(22-4)12(21,3-14)10(20)7(17)5(15)2-13/h3-11,13,15-21H,2H2,1H3/t4-,5?,6+,7?,8+,9-,10?,11?,12?/m0/s1.

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

2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal has a molecular weight of 326.30 g/mol, XLogP of -5.14, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal is sourced from PubChem (CID 155231290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).