(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H17BrO — CID 102121003

IUPAC(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC[C@@]2(C)C[C@H](Br)C1=O
InChIInChI=1S/C12H17BrO/c1-8-9-5-3-4-6-12(9,2)7-10(13)11(8)14/h10H,3-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyOYHWBLKPMKMFFB-JQWIXIFHSA-N
MW257.17 g/mol
LogP3.62
Rot. Bonds

About (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 102121003) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID102121003
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC[C@@]2(C)C[C@H](Br)C1=O
InChIInChI=1S/C12H17BrO/c1-8-9-5-3-4-6-12(9,2)7-10(13)11(8)14/h10H,3-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyOYHWBLKPMKMFFB-JQWIXIFHSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.62
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 (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 102121003) is (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CCCC[C@@]2(C)C[C@H](Br)C1=O.
What is the InChIKey of (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OYHWBLKPMKMFFB-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H17BrO/c1-8-9-5-3-4-6-12(9,2)7-10(13)11(8)14/h10H,3-7H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 257.17 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 102121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).