(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine

C15H20Br2O2 — CID 636552

IUPAC(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
SMILESCC[C@H]1O[C@@H]2C[C@H](C=C=CBr)O[C@@H]2C/C=C\C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12-,13+,14+,15+/m0/s1
InChIKeyMFIOGNKPHIMUQN-VGWHHXMBSA-N
MW392.13 g/mol
LogP4.48
Rot. Bonds2

About (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine

(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine (PubChem CID 636552) has the molecular formula C15H20Br2O2 and a molecular weight of 392.13 g/mol. Its IUPAC name is (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine.

Molecular Properties

Compound Name(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
PubChem CID636552
Molecular FormulaC15H20Br2O2
Molecular Weight392.13 g/mol
Exact Mass389.98
IUPAC Name(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
SMILESCC[C@H]1O[C@@H]2C[C@H](C=C=CBr)O[C@@H]2C/C=C\C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12-,13+,14+,15+/m0/s1
InChIKeyMFIOGNKPHIMUQN-VGWHHXMBSA-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,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine?
The IUPAC name of (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine (CID 636552) is (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine.
What is the SMILES notation for (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine?
The canonical SMILES for (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine is CC[C@H]1O[C@@H]2C[C@H](C=C=CBr)O[C@@H]2C/C=C\C[C@@H]1Br.
What is the InChIKey of (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine?
The InChIKey is MFIOGNKPHIMUQN-VGWHHXMBSA-N. The full InChI is InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine?
(2R,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine 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,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine is sourced from PubChem (CID 636552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).