(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane

C12H17BrO3 — CID 101239536

IUPAC(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane
SMILESBr[C@@H]1C[C@@H]2O[C@H]1C[C@H]1O[C@H]1C[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H17BrO3/c13-7-4-11-8-2-1-6(14-8)3-10-12(16-10)5-9(7)15-11/h6-12H,1-5H2/t6-,7-,8+,9+,10+,11+,12-/m1/s1
InChIKeyKOEHZJXSLOSVBB-SIIHOQGCSA-N
MW289.17 g/mol
LogP2.02
Rot. Bonds

About (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane

(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane (PubChem CID 101239536) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane.

Molecular Properties

Compound Name(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane
PubChem CID101239536
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane
SMILESBr[C@@H]1C[C@@H]2O[C@H]1C[C@H]1O[C@H]1C[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H17BrO3/c13-7-4-11-8-2-1-6(14-8)3-10-12(16-10)5-9(7)15-11/h6-12H,1-5H2/t6-,7-,8+,9+,10+,11+,12-/m1/s1
InChIKeyKOEHZJXSLOSVBB-SIIHOQGCSA-N
XLogP2.02
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane with MolForge

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Related Compounds

2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane
CID 6544062
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
(2S)-2-methyl-7-oxabicyclo[2.2.1]heptane
CID 59747310
(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 73357616
(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane
CID 13003783
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
CID 130763635
(1R,6R)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 12636256

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane?
The IUPAC name of (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane (CID 101239536) is (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane.
What is the SMILES notation for (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane?
The canonical SMILES for (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane is Br[C@@H]1C[C@@H]2O[C@H]1C[C@H]1O[C@H]1C[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane?
The InChIKey is KOEHZJXSLOSVBB-SIIHOQGCSA-N. The full InChI is InChI=1S/C12H17BrO3/c13-7-4-11-8-2-1-6(14-8)3-10-12(16-10)5-9(7)15-11/h6-12H,1-5H2/t6-,7-,8+,9+,10+,11+,12-/m1/s1.
What are the key properties of (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane?
(1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane has a molecular weight of 289.17 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane is sourced from PubChem (CID 101239536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).