[(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

C21H24BrClO9 — CID 163730699

About [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

[(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (PubChem CID 163730699) has the molecular formula C21H24BrClO9 and a molecular weight of 535.77 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
• PubChem CID: 163730699
• Molecular Formula: C21H24BrClO9
• Molecular Weight: 535.77 g/mol
• Exact Mass: 534.03
• IUPAC Name: [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
• SMILES: CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(c3ccc(Cl)c(CBr)c3)OC[C@]1(COC(C)=O)O2
• InChI: InChI=1S/C21H24BrClO9/c1-11(24)28-9-20-10-29-21(32-20,15-5-6-16(23)14(7-15)8-22)19(31-13(3)26)17(18(20)27-4)30-12(2)25/h5-7,17-19H,8-10H2,1-4H3/t17-,18-,19+,20-,21-/m0/s1
• InChIKey: KZHJPMAGFFOYGS-WHZJULEDSA-N
• XLogP: 2.63
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The IUPAC name of [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (CID 163730699) is [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

What is the SMILES notation for [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The canonical SMILES for [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(c3ccc(Cl)c(CBr)c3)OC[C@]1(COC(C)=O)O2.

What is the InChIKey of [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The InChIKey is KZHJPMAGFFOYGS-WHZJULEDSA-N. The full InChI is InChI=1S/C21H24BrClO9/c1-11(24)28-9-20-10-29-21(32-20,15-5-6-16(23)14(7-15)8-22)19(31-13(3)26)17(18(20)27-4)30-12(2)25/h5-7,17-19H,8-10H2,1-4H3/t17-,18-,19+,20-,21-/m0/s1.

What are the key properties of [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

[(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate has a molecular weight of 535.77 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5S)-3,4-diacetyloxy-5-[3-(bromomethyl)-4-chlorophenyl]-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is sourced from PubChem (CID 163730699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).