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

C15H20Br3ClO2 — CID 177466878

IUPAC(1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane
SMILESC[C@@H]1OC(C=C=CBr)C[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)CC[C@H]1Br
InChIInChI=1S/C15H20Br3ClO2/c1-9-11(17)4-5-12(18)14-8-13(19)15(21-14)7-10(20-9)3-2-6-16/h3,6,9-15H,4-5,7-8H2,1H3/t2?,9-,10?,11+,12-,13+,14-,15+/m0/s1
InChIKeyBIFYPBFANQILDK-YFAKNXJOSA-N
MW507.49 g/mol
LogP5.30
Rot. Bonds1

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

(1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane (PubChem CID 177466878) has the molecular formula C15H20Br3ClO2 and a molecular weight of 507.49 g/mol. Its IUPAC name is (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane.

Molecular Properties

Compound Name(1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane
PubChem CID177466878
Molecular FormulaC15H20Br3ClO2
Molecular Weight507.49 g/mol
Exact Mass503.87
IUPAC Name(1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane
SMILESC[C@@H]1OC(C=C=CBr)C[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)CC[C@H]1Br
InChIInChI=1S/C15H20Br3ClO2/c1-9-11(17)4-5-12(18)14-8-13(19)15(21-14)7-10(20-9)3-2-6-16/h3,6,9-15H,4-5,7-8H2,1H3/t2?,9-,10?,11+,12-,13+,14-,15+/m0/s1
InChIKeyBIFYPBFANQILDK-YFAKNXJOSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane?
The IUPAC name of (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane (CID 177466878) is (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane.
What is the SMILES notation for (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane?
The canonical SMILES for (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane is C[C@@H]1OC(C=C=CBr)C[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)CC[C@H]1Br.
What is the InChIKey of (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane?
The InChIKey is BIFYPBFANQILDK-YFAKNXJOSA-N. The full InChI is InChI=1S/C15H20Br3ClO2/c1-9-11(17)4-5-12(18)14-8-13(19)15(21-14)7-10(20-9)3-2-6-16/h3,6,9-15H,4-5,7-8H2,1H3/t2?,9-,10?,11+,12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane?
(1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane has a molecular weight of 507.49 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,9S,10S,12R)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecane is sourced from PubChem (CID 177466878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).