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

C16H22O11 — CID 124893113

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

(1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 124893113) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 124893113
• Molecular Formula: C16H22O11
• Molecular Weight: 390.34 g/mol
• Exact Mass: 390.12
• IUPAC Name: (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES: O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C=C[C@]2(O)CO
• InChI: InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9+,10-,11-,12+,14-,15-,16-/m0/s1
• InChIKey: HPWWQPXTUDMRBI-XTULLBSUSA-N
• XLogP: -3.35
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.34
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 124893113) is (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

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

The canonical SMILES for (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C=C[C@]2(O)CO.

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

The InChIKey is HPWWQPXTUDMRBI-XTULLBSUSA-N. The full InChI is InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9+,10-,11-,12+,14-,15-,16-/m0/s1.

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

(1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 390.34 g/mol, XLogP of -3.35, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 124893113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).