3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine

C15H18Br2Cl2O2 — CID 162877187

IUPAC3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine
SMILESC=CC1OC2CC(Cl)C(Cl)CC(C=C=CBr)OC2CC1Br
InChIInChI=1S/C15H18Br2Cl2O2/c1-2-13-10(17)7-14-15(21-13)8-12(19)11(18)6-9(20-14)4-3-5-16/h2,4-5,9-15H,1,6-8H2
InChIKeyUFZDDXDVCLTXED-UHFFFAOYSA-N
MW461.02 g/mol
LogP4.92
Rot. Bonds2

About 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine

3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine (PubChem CID 162877187) has the molecular formula C15H18Br2Cl2O2 and a molecular weight of 461.02 g/mol. Its IUPAC name is 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine
PubChem CID162877187
Molecular FormulaC15H18Br2Cl2O2
Molecular Weight461.02 g/mol
Exact Mass457.91
IUPAC Name3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine
SMILESC=CC1OC2CC(Cl)C(Cl)CC(C=C=CBr)OC2CC1Br
InChIInChI=1S/C15H18Br2Cl2O2/c1-2-13-10(17)7-14-15(21-13)8-12(19)11(18)6-9(20-14)4-3-5-16/h2,4-5,9-15H,1,6-8H2
InChIKeyUFZDDXDVCLTXED-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine?
The IUPAC name of 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine (CID 162877187) is 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine.
What is the SMILES notation for 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine?
The canonical SMILES for 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine is C=CC1OC2CC(Cl)C(Cl)CC(C=C=CBr)OC2CC1Br.
What is the InChIKey of 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine?
The InChIKey is UFZDDXDVCLTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2Cl2O2/c1-2-13-10(17)7-14-15(21-13)8-12(19)11(18)6-9(20-14)4-3-5-16/h2,4-5,9-15H,1,6-8H2.
What are the key properties of 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine?
3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine has a molecular weight of 461.02 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3-bromopropa-1,2-dienyl)-8,9-dichloro-2-ethenyl-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 162877187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).