(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene

C15H19Br2ClO2 — CID 101049162

IUPAC(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene
SMILESC[C@H]1/C=C\C[C@H](Br)[C@@H]2C[C@@H](Cl)[C@@H](C[C@H](C=C=CBr)O1)O2
InChIInChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2-/t3?,10-,11-,12-,13+,14-,15+/m0/s1
InChIKeyOHWBWBOWCXAQRI-BEIBFAQFSA-N
MW426.58 g/mol
LogP4.70
Rot. Bonds1

About (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene

(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene (PubChem CID 101049162) has the molecular formula C15H19Br2ClO2 and a molecular weight of 426.58 g/mol. Its IUPAC name is (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene.

Molecular Properties

Compound Name(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene
PubChem CID101049162
Molecular FormulaC15H19Br2ClO2
Molecular Weight426.58 g/mol
Exact Mass423.94
IUPAC Name(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene
SMILESC[C@H]1/C=C\C[C@H](Br)[C@@H]2C[C@@H](Cl)[C@@H](C[C@H](C=C=CBr)O1)O2
InChIInChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2-/t3?,10-,11-,12-,13+,14-,15+/m0/s1
InChIKeyOHWBWBOWCXAQRI-BEIBFAQFSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.70
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 (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene?
The IUPAC name of (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene (CID 101049162) is (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene.
What is the SMILES notation for (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene?
The canonical SMILES for (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene is C[C@H]1/C=C\C[C@H](Br)[C@@H]2C[C@@H](Cl)[C@@H](C[C@H](C=C=CBr)O1)O2.
What is the InChIKey of (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene?
The InChIKey is OHWBWBOWCXAQRI-BEIBFAQFSA-N. The full InChI is InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2-/t3?,10-,11-,12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene?
(1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene has a molecular weight of 426.58 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6Z,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene is sourced from PubChem (CID 101049162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).