methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

C16H24Br2O4 — CID 102377121

About methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 102377121) has the molecular formula C16H24Br2O4 and a molecular weight of 440.17 g/mol. Its IUPAC name is methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
• PubChem CID: 102377121
• Molecular Formula: C16H24Br2O4
• Molecular Weight: 440.17 g/mol
• Exact Mass: 438.00
• IUPAC Name: methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
• SMILES: COC(=O)C12CCC[C@@](CO)(C1)O[C@@]2(C(Br)CCBr)C1CC1
• InChI: InChI=1S/C16H24Br2O4/c1-21-13(20)15-7-2-6-14(9-15,10-19)22-16(15,11-3-4-11)12(18)5-8-17/h11-12,19H,2-10H2,1H3/t12?,14-,15?,16+/m0/s1
• InChIKey: BEYLVASHLUMMSO-OMFOHFGMSA-N
• XLogP: 3.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.17
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The IUPAC name of methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 102377121) is methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

What is the SMILES notation for methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The canonical SMILES for methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)C12CCC[C@@](CO)(C1)O[C@@]2(C(Br)CCBr)C1CC1.

What is the InChIKey of methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?

The InChIKey is BEYLVASHLUMMSO-OMFOHFGMSA-N. The full InChI is InChI=1S/C16H24Br2O4/c1-21-13(20)15-7-2-6-14(9-15,10-19)22-16(15,11-3-4-11)12(18)5-8-17/h11-12,19H,2-10H2,1H3/t12?,14-,15?,16+/m0/s1.

What are the key properties of methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?

methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 440.17 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 102377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).