[(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate

C38H34O10 — CID 67814924

About [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate

[(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 67814924) has the molecular formula C38H34O10 and a molecular weight of 650.68 g/mol. Its IUPAC name is [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
• PubChem CID: 67814924
• Molecular Formula: C38H34O10
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.22
• IUPAC Name: [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
• SMILES: C=CCC(OC(=O)c1cc(OC)c2c(c1-c1c(C(=O)O[C@@H](CC=C)c3ccccc3)cc(OC)c3c1OCO3)OCO2)c1ccccc1
• InChI: InChI=1S/C38H34O10/c1-5-13-27(23-15-9-7-10-16-23)47-37(39)25-19-29(41-3)33-35(45-21-43-33)31(25)32-26(20-30(42-4)34-36(32)46-22-44-34)38(40)48-28(14-6-2)24-17-11-8-12-18-24/h5-12,15-20,27-28H,1-2,13-14,21-22H2,3-4H3/t27-,28?/m0/s1
• InChIKey: FNMJPIZBJVBQDI-MBMZGMDYSA-N
• XLogP: 7.78
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The IUPAC name of [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate (CID 67814924) is [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate is C=CCC(OC(=O)c1cc(OC)c2c(c1-c1c(C(=O)O[C@@H](CC=C)c3ccccc3)cc(OC)c3c1OCO3)OCO2)c1ccccc1.

What is the InChIKey of [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

The InChIKey is FNMJPIZBJVBQDI-MBMZGMDYSA-N. The full InChI is InChI=1S/C38H34O10/c1-5-13-27(23-15-9-7-10-16-23)47-37(39)25-19-29(41-3)33-35(45-21-43-33)31(25)32-26(20-30(42-4)34-36(32)46-22-44-34)38(40)48-28(14-6-2)24-17-11-8-12-18-24/h5-12,15-20,27-28H,1-2,13-14,21-22H2,3-4H3/t27-,28?/m0/s1.

What are the key properties of [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate?

[(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 650.68 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 67814924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).