(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C17H17BrO3 — CID 147942266

IUPAC(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C17H17BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-4,7,11-12,14-15,19H,2,5-6H2,1H3/t11?,12?,14-,15+/m0/s1
InChIKeyBXHINEUALUEURB-CXTZMWEQSA-N
MW349.22 g/mol
LogP3.66
Rot. Bonds2

About (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 147942266) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID147942266
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C17H17BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-4,7,11-12,14-15,19H,2,5-6H2,1H3/t11?,12?,14-,15+/m0/s1
InChIKeyBXHINEUALUEURB-CXTZMWEQSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 147942266) is (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Br)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O.
What is the InChIKey of (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is BXHINEUALUEURB-CXTZMWEQSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-4,7,11-12,14-15,19H,2,5-6H2,1H3/t11?,12?,14-,15+/m0/s1.
What are the key properties of (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 349.22 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 147942266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).