(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol

C15H19Br3O3 — CID 162843750

IUPAC(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol
SMILESCC(Br)C1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2[C@@H](Br)[C@@H](O)[C@H]2C[C@@H]12
InChIInChI=1S/C15H19Br3O3/c1-7(17)14-10-6-9(10)13(19)12(18)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-15,19H,5-6H2,1H3/t2?,7?,8-,9+,10-,11-,12+,13+,14?,15+/m1/s1
InChIKeyLTKZHUXYYQBMOW-BSXCYWCASA-N
MW487.03 g/mol
LogP3.52
Rot. Bonds2

About (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol

(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol (PubChem CID 162843750) has the molecular formula C15H19Br3O3 and a molecular weight of 487.03 g/mol. Its IUPAC name is (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol.

Molecular Properties

Compound Name(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol
PubChem CID162843750
Molecular FormulaC15H19Br3O3
Molecular Weight487.03 g/mol
Exact Mass483.89
IUPAC Name(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol
SMILESCC(Br)C1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2[C@@H](Br)[C@@H](O)[C@H]2C[C@@H]12
InChIInChI=1S/C15H19Br3O3/c1-7(17)14-10-6-9(10)13(19)12(18)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-15,19H,5-6H2,1H3/t2?,7?,8-,9+,10-,11-,12+,13+,14?,15+/m1/s1
InChIKeyLTKZHUXYYQBMOW-BSXCYWCASA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol?
The IUPAC name of (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol (CID 162843750) is (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol.
What is the SMILES notation for (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol?
The canonical SMILES for (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol is CC(Br)C1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2[C@@H](Br)[C@@H](O)[C@H]2C[C@@H]12.
What is the InChIKey of (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol?
The InChIKey is LTKZHUXYYQBMOW-BSXCYWCASA-N. The full InChI is InChI=1S/C15H19Br3O3/c1-7(17)14-10-6-9(10)13(19)12(18)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-15,19H,5-6H2,1H3/t2?,7?,8-,9+,10-,11-,12+,13+,14?,15+/m1/s1.
What are the key properties of (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol?
(1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol has a molecular weight of 487.03 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7S,8S,9S,11S)-8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol is sourced from PubChem (CID 162843750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).