(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O9 — CID 162945762

About (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162945762) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162945762
• Molecular Formula: C15H22O9
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.13
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1=CC[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
• InChI: InChI=1S/C15H22O9/c16-5-7-1-2-15(21)3-4-22-13(9(7)15)24-14-12(20)11(19)10(18)8(6-17)23-14/h1,3-4,8-14,16-21H,2,5-6H2/t8-,9+,10-,11+,12-,13+,14+,15+/m1/s1
• InChIKey: ODODCCJADTXAKN-ALDCUQFYSA-N
• XLogP: -2.66
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.33
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162945762) is (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CC[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ODODCCJADTXAKN-ALDCUQFYSA-N. The full InChI is InChI=1S/C15H22O9/c16-5-7-1-2-15(21)3-4-22-13(9(7)15)24-14-12(20)11(19)10(18)8(6-17)23-14/h1,3-4,8-14,16-21H,2,5-6H2/t8-,9+,10-,11+,12-,13+,14+,15+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 346.33 g/mol, XLogP of -2.66, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162945762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).