[(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C24H24BrClO3 — CID 91224843

About [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91224843) has the molecular formula C24H24BrClO3 and a molecular weight of 475.81 g/mol. Its IUPAC name is [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
• PubChem CID: 91224843
• Molecular Formula: C24H24BrClO3
• Molecular Weight: 475.81 g/mol
• Exact Mass: 474.06
• IUPAC Name: [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
• SMILES: C=C(CBr)c1ccc(Cc2cc([C@@H]3CC=C[C@H](COC(C)=O)O3)ccc2Cl)cc1
• InChI: InChI=1S/C24H24BrClO3/c1-16(14-25)19-8-6-18(7-9-19)12-21-13-20(10-11-23(21)26)24-5-3-4-22(29-24)15-28-17(2)27/h3-4,6-11,13,22,24H,1,5,12,14-15H2,2H3/t22-,24+/m1/s1
• InChIKey: QXTYVMLZAYUAAG-VWNXMTODSA-N
• XLogP: 6.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.81
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The IUPAC name of [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91224843) is [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

What is the SMILES notation for [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The canonical SMILES for [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is C=C(CBr)c1ccc(Cc2cc([C@@H]3CC=C[C@H](COC(C)=O)O3)ccc2Cl)cc1.

What is the InChIKey of [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The InChIKey is QXTYVMLZAYUAAG-VWNXMTODSA-N. The full InChI is InChI=1S/C24H24BrClO3/c1-16(14-25)19-8-6-18(7-9-19)12-21-13-20(10-11-23(21)26)24-5-3-4-22(29-24)15-28-17(2)27/h3-4,6-11,13,22,24H,1,5,12,14-15H2,2H3/t22-,24+/m1/s1.

What are the key properties of [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

[(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 475.81 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).