[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C26H33NO7 — CID 158587666

About [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158587666) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• PubChem CID: 158587666
• Molecular Formula: C26H33NO7
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.23
• IUPAC Name: [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• SMILES: COc1cccc(OC(C2CCCC2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)c1
• InChI: InChI=1S/C26H33NO7/c1-16(14-21(28)23-24(29)22(32-4)12-13-27-23)26(30)33-17(2)25(18-8-5-6-9-18)34-20-11-7-10-19(15-20)31-3/h7,10-13,15-18,25,29H,5-6,8-9,14H2,1-4H3/t16-,17+,25?/m1/s1
• InChIKey: HUALRSJJBRGOSB-VRBVYGAASA-N
• XLogP: 4.58
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158587666) is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1cccc(OC(C2CCCC2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)c1.

What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The InChIKey is HUALRSJJBRGOSB-VRBVYGAASA-N. The full InChI is InChI=1S/C26H33NO7/c1-16(14-21(28)23-24(29)22(32-4)12-13-27-23)26(30)33-17(2)25(18-8-5-6-9-18)34-20-11-7-10-19(15-20)31-3/h7,10-13,15-18,25,29H,5-6,8-9,14H2,1-4H3/t16-,17+,25?/m1/s1.

What are the key properties of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 471.55 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158587666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).