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

C17H22O11 — CID 162963052

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

methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 162963052) has the molecular formula C17H22O11 and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162963052
• Molecular Formula: C17H22O11
• Molecular Weight: 402.35 g/mol
• Exact Mass: 402.12
• IUPAC Name: methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=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)C=O
• InChI: InChI=1S/C17H22O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5-7,9-13,15-16,18,20-22,24H,4H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1
• InChIKey: KUPAPVWGAYWLHS-AYDWLWLASA-N
• XLogP: -3.05
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.35
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 162963052) is methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=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)C=O.

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

The InChIKey is KUPAPVWGAYWLHS-AYDWLWLASA-N. The full InChI is InChI=1S/C17H22O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5-7,9-13,15-16,18,20-22,24H,4H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1.

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

methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 402.35 g/mol, XLogP of -3.05, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162963052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).