(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid

C12H20O12 — CID 165357004

About (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 165357004) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 165357004
• Molecular Formula: C12H20O12
• Molecular Weight: 356.28 g/mol
• Exact Mass: 356.10
• IUPAC Name: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C[C@H](O)[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5+,6+,7-,8-,9-,10+,12-/m1/s1
• InChIKey: VOOMBBMCNCESRX-XDCWKZCUSA-N
• XLogP: -5.46
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	356.28
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid (CID 165357004) is (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is VOOMBBMCNCESRX-XDCWKZCUSA-N. The full InChI is InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5+,6+,7-,8-,9-,10+,12-/m1/s1.

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

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 356.28 g/mol, XLogP of -5.46, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 165357004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).