[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury

C17H24HgO3 — CID 10027987

IUPAC[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
SMILESCO[C@@H]1CCCC[C@@H](OC(=O)c2ccccc2)[C@H]1C[Hg]C
InChIInChI=1S/C16H21O3.CH3.Hg/c1-12-14(18-2)10-6-7-11-15(12)19-16(17)13-8-4-3-5-9-13;;/h3-5,8-9,12,14-15H,1,6-7,10-11H2,2H3;1H3;/t12-,14+,15+;;/m0../s1
InChIKeyBZEIKZGOBGSPOF-MVDHWJGESA-N
MW476.97 g/mol
LogP3.97
Rot. Bonds5

About [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury

[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury (PubChem CID 10027987) has the molecular formula C17H24HgO3 and a molecular weight of 476.97 g/mol. Its IUPAC name is [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury.

Molecular Properties

Compound Name[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
PubChem CID10027987
Molecular FormulaC17H24HgO3
Molecular Weight476.97 g/mol
Exact Mass478.14
IUPAC Name[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
SMILESCO[C@@H]1CCCC[C@@H](OC(=O)c2ccccc2)[C@H]1C[Hg]C
InChIInChI=1S/C16H21O3.CH3.Hg/c1-12-14(18-2)10-6-7-11-15(12)19-16(17)13-8-4-3-5-9-13;;/h3-5,8-9,12,14-15H,1,6-7,10-11H2,2H3;1H3;/t12-,14+,15+;;/m0../s1
InChIKeyBZEIKZGOBGSPOF-MVDHWJGESA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
CID 24837155
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
CID 11871585
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury?
The IUPAC name of [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury (CID 10027987) is [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury.
What is the SMILES notation for [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury?
The canonical SMILES for [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury is CO[C@@H]1CCCC[C@@H](OC(=O)c2ccccc2)[C@H]1C[Hg]C.
What is the InChIKey of [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury?
The InChIKey is BZEIKZGOBGSPOF-MVDHWJGESA-N. The full InChI is InChI=1S/C16H21O3.CH3.Hg/c1-12-14(18-2)10-6-7-11-15(12)19-16(17)13-8-4-3-5-9-13;;/h3-5,8-9,12,14-15H,1,6-7,10-11H2,2H3;1H3;/t12-,14+,15+;;/m0../s1.
What are the key properties of [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury?
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury has a molecular weight of 476.97 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury is sourced from PubChem (CID 10027987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).