(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C13H27NO11 — CID 131719636

About (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 131719636) has the molecular formula C13H27NO11 and a molecular weight of 373.36 g/mol. Its IUPAC name is (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 131719636
• Molecular Formula: C13H27NO11
• Molecular Weight: 373.36 g/mol
• Exact Mass: 373.16
• IUPAC Name: (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C7H15NO5.C6H12O6/c8-3-1-7(13,2-9)6(12)5(11)4(3)10;7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-13H,1-2,8H2;1,3-6,8-12H,2H2/t3-,4-,5+,6-,7-;3-,4+,5+,6+/m00/s1
• InChIKey: ODYTZBBNTFQTMH-VJSRFYAQSA-N
• XLogP: -6.86
• TPSA: 245.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	373.36
LogP ≤ 5	-6.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 131719636) is (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is ODYTZBBNTFQTMH-VJSRFYAQSA-N. The full InChI is InChI=1S/C7H15NO5.C6H12O6/c8-3-1-7(13,2-9)6(12)5(11)4(3)10;7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-13H,1-2,8H2;1,3-6,8-12H,2H2/t3-,4-,5+,6-,7-;3-,4+,5+,6+/m00/s1.

What are the key properties of (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 373.36 g/mol, XLogP of -6.86, 6 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 131719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).