(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane

C80H95Br5O5 — CID 139039679

IUPAC(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane
SMILESC[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/5C16H19BrO/c5*1-14-15(12-5-3-2-4-6-12)8-7-13(11-15)16(14,18-14)9-10-17/h5*2-6,13H,7-11H2,1H3/t5*13-,14-,15+,16+/m11111/s1
InChIKeyODHRZLWDMOVGAS-LPFLOYEXSA-N
MW1536.15 g/mol
LogP20.25
Rot. Bonds15

About (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane

(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 139039679) has the molecular formula C80H95Br5O5 and a molecular weight of 1536.15 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID139039679
Molecular FormulaC80H95Br5O5
Molecular Weight1536.15 g/mol
Exact Mass1530.31
IUPAC Name(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane
SMILESC[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/5C16H19BrO/c5*1-14-15(12-5-3-2-4-6-12)8-7-13(11-15)16(14,18-14)9-10-17/h5*2-6,13H,7-11H2,1H3/t5*13-,14-,15+,16+/m11111/s1
InChIKeyODHRZLWDMOVGAS-LPFLOYEXSA-N
XLogP20.25
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.15
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 125472801
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CID 174029877
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CID 10939038
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CID 143290504
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane (CID 139039679) is (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane is C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.C[C@]12O[C@@]1(CCBr)[C@@H]1CC[C@@]2(c2ccccc2)C1.
What is the InChIKey of (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is ODHRZLWDMOVGAS-LPFLOYEXSA-N. The full InChI is InChI=1S/5C16H19BrO/c5*1-14-15(12-5-3-2-4-6-12)8-7-13(11-15)16(14,18-14)9-10-17/h5*2-6,13H,7-11H2,1H3/t5*13-,14-,15+,16+/m11111/s1.
What are the key properties of (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane?
(1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 1536.15 g/mol, XLogP of 20.25, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-4-(2-bromoethyl)-2-methyl-1-phenyl-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 139039679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).