(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C16H17BrO2 — CID 58061121

IUPAC(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C16H17BrO2/c1-2-9-5-6-12(17)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,18H,2-4,7H2,1H3/t10-,11+/m1/s1
InChIKeyBCHDZUACFPFTNV-MNOVXSKESA-N
MW321.21 g/mol
LogP4.28
Rot. Bonds2

About (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061121) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061121
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Br)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C16H17BrO2/c1-2-9-5-6-12(17)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,18H,2-4,7H2,1H3/t10-,11+/m1/s1
InChIKeyBCHDZUACFPFTNV-MNOVXSKESA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58061121) is (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Br)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is BCHDZUACFPFTNV-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-9-5-6-12(17)8-13(9)14-15(18)10-3-4-11(7-10)16(14)19/h5-6,8,10-11,18H,2-4,7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 321.21 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-bromo-2-ethylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).