(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine

C15H20Br2O2 — CID 162875706

IUPAC(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine
SMILESCC[C@H]1O[C@H]2CC=CC[C@H](C=C=CBr)O[C@H]2C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/t5?,11-,12+,13-,14+,15+/m1/s1
InChIKeyIYISXRFGBKUBQG-CPMYSYMXSA-N
MW392.13 g/mol
LogP4.48
Rot. Bonds2

About (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine

(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine (PubChem CID 162875706) has the molecular formula C15H20Br2O2 and a molecular weight of 392.13 g/mol. Its IUPAC name is (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine
PubChem CID162875706
Molecular FormulaC15H20Br2O2
Molecular Weight392.13 g/mol
Exact Mass389.98
IUPAC Name(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine
SMILESCC[C@H]1O[C@H]2CC=CC[C@H](C=C=CBr)O[C@H]2C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/t5?,11-,12+,13-,14+,15+/m1/s1
InChIKeyIYISXRFGBKUBQG-CPMYSYMXSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 54.48
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 (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine?
The IUPAC name of (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine (CID 162875706) is (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine.
What is the SMILES notation for (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine?
The canonical SMILES for (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine is CC[C@H]1O[C@H]2CC=CC[C@H](C=C=CBr)O[C@H]2C[C@@H]1Br.
What is the InChIKey of (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine?
The InChIKey is IYISXRFGBKUBQG-CPMYSYMXSA-N. The full InChI is InChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/t5?,11-,12+,13-,14+,15+/m1/s1.
What are the key properties of (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine?
(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine has a molecular weight of 392.13 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 162875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).