acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury

C11H16HgO3 — CID 134981422

IUPACacetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury
SMILESCO[C@@H]1C=C[C@H]2C[C@@H]1[C@@H]([Hg]OC(C)=O)C2
InChIInChI=1S/C9H13O.C2H4O2.Hg/c1-10-9-5-3-7-2-4-8(9)6-7;1-2(3)4;/h3-5,7-9H,2,6H2,1H3;1H3,(H,3,4);/q;;+1/p-1/t7-,8-,9+;;/m0../s1
InChIKeyBGNGKBOEBDAIKZ-DXDZSCKISA-M
MW396.84 g/mol
LogP1.95
Rot. Bonds3

About acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury

acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury (PubChem CID 134981422) has the molecular formula C11H16HgO3 and a molecular weight of 396.84 g/mol. Its IUPAC name is acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury
PubChem CID134981422
Molecular FormulaC11H16HgO3
Molecular Weight396.84 g/mol
Exact Mass398.08
IUPAC Nameacetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury
SMILESCO[C@@H]1C=C[C@H]2C[C@@H]1[C@@H]([Hg]OC(C)=O)C2
InChIInChI=1S/C9H13O.C2H4O2.Hg/c1-10-9-5-3-7-2-4-8(9)6-7;1-2(3)4;/h3-5,7-9H,2,6H2,1H3;1H3,(H,3,4);/q;;+1/p-1/t7-,8-,9+;;/m0../s1
InChIKeyBGNGKBOEBDAIKZ-DXDZSCKISA-M
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury with MolForge

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Related Compounds

[2-(Cyclohex-3-en-1-ylmethylidene)cyclopentyl] acetate
CID 150414160
[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate
CID 12064082
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate
CID 102246817
acetyloxy-[(1R,2S,5R,6R)-2-methoxy-6-bicyclo[3.2.1]oct-3-enyl]mercury
CID 134981569
[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 135038330
[(1R,4S)-4-propan-2-ylcyclohex-2-en-1-yl] acetate
CID 139263620
Bicyclo[3.2.1]oct-3-en-2-yl tert-butyl ether
CID 558067
[(Z)-1-cyclopentyloct-2-enyl] acetate
CID 10847551
4-Tricyclo[6.2.1.02,7]undeca-5,9-dienyl acetate
CID 59471202
(4-Butan-2-ylcyclohex-2-en-1-yl) acetate
CID 66789878
1,2,3,3a,4,5,6,8a-Octahydroazulen-6-yl acetate
CID 118981953
(1-Cyclohex-2-en-1-yl-5-methylhex-2-enyl) acetate
CID 141093280

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury?
The IUPAC name of acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury (CID 134981422) is acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury.
What is the SMILES notation for acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury?
The canonical SMILES for acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury is CO[C@@H]1C=C[C@H]2C[C@@H]1[C@@H]([Hg]OC(C)=O)C2.
What is the InChIKey of acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury?
The InChIKey is BGNGKBOEBDAIKZ-DXDZSCKISA-M. The full InChI is InChI=1S/C9H13O.C2H4O2.Hg/c1-10-9-5-3-7-2-4-8(9)6-7;1-2(3)4;/h3-5,7-9H,2,6H2,1H3;1H3,(H,3,4);/q;;+1/p-1/t7-,8-,9+;;/m0../s1.
What are the key properties of acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury?
acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury has a molecular weight of 396.84 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[(1S,4R,5S,6S)-4-methoxy-6-bicyclo[3.2.1]oct-2-enyl]mercury is sourced from PubChem (CID 134981422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).