[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C12H20O12 — CID 87378544

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 87378544) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
• PubChem CID: 87378544
• Molecular Formula: C12H20O12
• Molecular Weight: 356.28 g/mol
• Exact Mass: 356.10
• IUPAC Name: [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
• SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C12H20O12/c13-1-4(16)7(18)9(20)6(3-15)24-12(23)11(22)10(21)8(19)5(17)2-14/h2-11,13,16-22H,1H2/t4-,5+,6-,7-,8-,9-,10-,11+/m1/s1
• InChIKey: VEJOBVWQCGHBOI-AQBARAQVSA-N
• XLogP: -6.19
• TPSA: 222.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	356.28
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	8
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 [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 87378544) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The InChIKey is VEJOBVWQCGHBOI-AQBARAQVSA-N. The full InChI is InChI=1S/C12H20O12/c13-1-4(16)7(18)9(20)6(3-15)24-12(23)11(22)10(21)8(19)5(17)2-14/h2-11,13,16-22H,1H2/t4-,5+,6-,7-,8-,9-,10-,11+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 356.28 g/mol, XLogP of -6.19, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 87378544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).