(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one

C17H19BrO — CID 102063720

IUPAC(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one
SMILESCc1ccc(C2=C[C@@]3(C)C[C@]2(C)C(=O)C[C@@H]3Br)cc1
InChIInChI=1S/C17H19BrO/c1-11-4-6-12(7-5-11)13-9-16(2)10-17(13,3)15(19)8-14(16)18/h4-7,9,14H,8,10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyHQOGULJROHDMKR-XIRDDKMYSA-N
MW319.24 g/mol
LogP4.53
Rot. Bonds1

About (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one

(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one (PubChem CID 102063720) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one
PubChem CID102063720
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one
SMILESCc1ccc(C2=C[C@@]3(C)C[C@]2(C)C(=O)C[C@@H]3Br)cc1
InChIInChI=1S/C17H19BrO/c1-11-4-6-12(7-5-11)13-9-16(2)10-17(13,3)15(19)8-14(16)18/h4-7,9,14H,8,10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyHQOGULJROHDMKR-XIRDDKMYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one (CID 102063720) is (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one is Cc1ccc(C2=C[C@@]3(C)C[C@]2(C)C(=O)C[C@@H]3Br)cc1.
What is the InChIKey of (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is HQOGULJROHDMKR-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-11-4-6-12(7-5-11)13-9-16(2)10-17(13,3)15(19)8-14(16)18/h4-7,9,14H,8,10H2,1-3H3/t14-,16-,17-/m0/s1.
What are the key properties of (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one?
(1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 319.24 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-bromo-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 102063720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).