prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate

C32H37FO7 — CID 126547023

About prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate

prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate (PubChem CID 126547023) has the molecular formula C32H37FO7 and a molecular weight of 552.64 g/mol. Its IUPAC name is prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate
• PubChem CID: 126547023
• Molecular Formula: C32H37FO7
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate
• SMILES: C=CCOC(=O)C1(Cc2ccccc2)C[C@]2([C@H](C)Cc3cc(OCCCC)c(OC)cc3F)OCOC2=CC1=O
• InChI: InChI=1S/C32H37FO7/c1-5-7-14-37-27-16-24(25(33)17-26(27)36-4)15-22(3)32-20-31(30(35)38-13-6-2,19-23-11-9-8-10-12-23)28(34)18-29(32)39-21-40-32/h6,8-12,16-18,22H,2,5,7,13-15,19-21H2,1,3-4H3/t22-,31?,32-/m1/s1
• InChIKey: FLPZCXYCTPMSAA-AJAWQQCNSA-N
• XLogP: 5.75
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate?

The IUPAC name of prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate (CID 126547023) is prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate is C=CCOC(=O)C1(Cc2ccccc2)C[C@]2([C@H](C)Cc3cc(OCCCC)c(OC)cc3F)OCOC2=CC1=O.

What is the InChIKey of prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate?

The InChIKey is FLPZCXYCTPMSAA-AJAWQQCNSA-N. The full InChI is InChI=1S/C32H37FO7/c1-5-7-14-37-27-16-24(25(33)17-26(27)36-4)15-22(3)32-20-31(30(35)38-13-6-2,19-23-11-9-8-10-12-23)28(34)18-29(32)39-21-40-32/h6,8-12,16-18,22H,2,5,7,13-15,19-21H2,1,3-4H3/t22-,31?,32-/m1/s1.

What are the key properties of prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate?

prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate has a molecular weight of 552.64 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3aR)-5-benzyl-3a-[(2R)-1-(5-butoxy-2-fluoro-4-methoxyphenyl)propan-2-yl]-6-oxo-4H-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126547023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).