methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate

C21H33NO10 — CID 15385970

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

methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 15385970) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
• PubChem CID: 15385970
• Molecular Formula: C21H33NO10
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.21
• IUPAC Name: methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
• SMILES: CCCCO[C@H]1C=C(CO)[C@@H]2[C@H]1C(C(=O)OC)=CN[C@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H33NO10/c1-3-4-5-30-12-6-10(8-23)14-15(12)11(20(28)29-2)7-22-19(14)32-21-18(27)17(26)16(25)13(9-24)31-21/h6-7,12-19,21-27H,3-5,8-9H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+,19-,21-/m0/s1
• InChIKey: CZOIHQDUBCLPKS-HUDZDLGOSA-N
• XLogP: -1.86
• TPSA: 167.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (CID 15385970) is methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.

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

The canonical SMILES for methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is CCCCO[C@H]1C=C(CO)[C@@H]2[C@H]1C(C(=O)OC)=CN[C@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is CZOIHQDUBCLPKS-HUDZDLGOSA-N. The full InChI is InChI=1S/C21H33NO10/c1-3-4-5-30-12-6-10(8-23)14-15(12)11(20(28)29-2)7-22-19(14)32-21-18(27)17(26)16(25)13(9-24)31-21/h6-7,12-19,21-27H,3-5,8-9H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+,19-,21-/m0/s1.

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

methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 459.49 g/mol, XLogP of -1.86, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 15385970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).