(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal

C17H34O16 — CID 159034378

About (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal

(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal (PubChem CID 159034378) has the molecular formula C17H34O16 and a molecular weight of 494.44 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
• PubChem CID: 159034378
• Molecular Formula: C17H34O16
• Molecular Weight: 494.44 g/mol
• Exact Mass: 494.18
• IUPAC Name: (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
• SMILES: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)CO
• InChI: InChI=1S/C6H12O6.C6H12O5.C5H10O5/c7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7;6-1-3(8)5(10)4(9)2-7/h3,5-9,11-12H,1-2H2;2-6,8-11H,1H3;1,3-5,7-10H,2H2/t3-,5-,6-;3-,4-,5-,6-;3-,4-,5+/m100/s1
• InChIKey: JVGVUGFMNUQCIA-RURWORIMSA-N
• XLogP: -8.47
• TPSA: 314.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	13
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 (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal?

The IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal (CID 159034378) is (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal is C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)CO.

What is the InChIKey of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal?

The InChIKey is JVGVUGFMNUQCIA-RURWORIMSA-N. The full InChI is InChI=1S/C6H12O6.C6H12O5.C5H10O5/c7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7;6-1-3(8)5(10)4(9)2-7/h3,5-9,11-12H,1-2H2;2-6,8-11H,1H3;1,3-5,7-10H,2H2/t3-,5-,6-;3-,4-,5-,6-;3-,4-,5+/m100/s1.

What are the key properties of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal?

(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 494.44 g/mol, XLogP of -8.47, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 159034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).