C1C2CC3CC1CC(C2)(C3)C4=C5C(=CC(=C4)Br)OCO5
Name: 4-(1-adamantyl)-6-bromo-1,3-benzodioxole
SMILES: C1C2CC3CC1CC(C2)(C3)C4=C5C(=CC(=C4)Br)OCO5

Molecular Processing

Molecular formula
C17H19BrO2
Molecular weight
335.24
Exact mass
334.0568
XLogP
4.65
TPSA
18.46
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
20
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.647
Molar refractivity
80.12

Supplementary Information

InChIKey: OYGKAJLOXWVEGP-UHFFFAOYSA-N
Synonyme
SCHEMBL405550OYGKAJLOXWVEGP-UHFFFAOYSA-N4-(1-adamantyl)-6-bromobenzo[1,3]dioxole3-(1-adamantyl)-4,5-methylenedioxybromobenzene3-(1-adamantyl)-4,5-methylenedioxy-1-bromobenzene
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