[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate

C31H41NO8S — CID 160933510

About [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate

[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 160933510) has the molecular formula C31H41NO8S and a molecular weight of 587.74 g/mol. Its IUPAC name is [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

• Compound Name: [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate
• PubChem CID: 160933510
• Molecular Formula: C31H41NO8S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.26
• IUPAC Name: [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate
• SMILES: CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1CO[C@H]2OCCC12)Cc1ccccc1)S(=O)(=O)c1ccc(/C=C/CO)cc1
• InChI: InChI=1S/C31H41NO8S/c1-22(2)19-32(41(36,37)26-12-10-23(11-13-26)9-6-15-33)20-28(34)25(17-24-7-4-3-5-8-24)18-30(35)40-29-21-39-31-27(29)14-16-38-31/h3-13,22,25,27-29,31,33-34H,14-21H2,1-2H3/b9-6+/t25-,27?,28-,29?,31-/m1/s1
• InChIKey: STONZKGDNVLUPE-OKTNIRIASA-N
• XLogP: 3.25
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate?

The IUPAC name of [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate (CID 160933510) is [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate.

What is the SMILES notation for [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate?

The canonical SMILES for [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1CO[C@H]2OCCC12)Cc1ccccc1)S(=O)(=O)c1ccc(/C=C/CO)cc1.

What is the InChIKey of [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate?

The InChIKey is STONZKGDNVLUPE-OKTNIRIASA-N. The full InChI is InChI=1S/C31H41NO8S/c1-22(2)19-32(41(36,37)26-12-10-23(11-13-26)9-6-15-33)20-28(34)25(17-24-7-4-3-5-8-24)18-30(35)40-29-21-39-31-27(29)14-16-38-31/h3-13,22,25,27-29,31,33-34H,14-21H2,1-2H3/b9-6+/t25-,27?,28-,29?,31-/m1/s1.

What are the key properties of [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate?

[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 587.74 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 160933510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).