[(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate

C26H34O10 — CID 162990550

About [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate

[(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate (PubChem CID 162990550) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate
• PubChem CID: 162990550
• Molecular Formula: C26H34O10
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.22
• IUPAC Name: [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate
• SMILES: CC=C(C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC
• InChI: InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/t16-,17+,21+,26-/m0/s1
• InChIKey: GWGKUNRASDCVQT-OXKRPDDGSA-N
• XLogP: 3.56
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate?

The IUPAC name of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate (CID 162990550) is [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate.

What is the SMILES notation for [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate?

The canonical SMILES for [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate is CC=C(C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC.

What is the InChIKey of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate?

The InChIKey is GWGKUNRASDCVQT-OXKRPDDGSA-N. The full InChI is InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/t16-,17+,21+,26-/m0/s1.

What are the key properties of [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate?

[(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate has a molecular weight of 506.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylbut-2-enoyloxy)propan-2-yl] (2S,3R)-2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoate is sourced from PubChem (CID 162990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).