[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury

C11H17BrHgO2 — CID 11059594

IUPAC[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
SMILESCC1(C)C([Hg]Br)CC[C@@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C11H17O2.BrH.Hg/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11;;/h5,8H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,11-;;/m1../s1
InChIKeySSVBLLGCDQNYED-OVYIFZAHSA-M
MW461.75 g/mol
LogP3.31
Rot. Bonds1

About [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury

[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury (PubChem CID 11059594) has the molecular formula C11H17BrHgO2 and a molecular weight of 461.75 g/mol. Its IUPAC name is [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury.

Molecular Properties

Compound Name[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
PubChem CID11059594
Molecular FormulaC11H17BrHgO2
Molecular Weight461.75 g/mol
Exact Mass462.01
IUPAC Name[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
SMILESCC1(C)C([Hg]Br)CC[C@@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C11H17O2.BrH.Hg/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11;;/h5,8H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,11-;;/m1../s1
InChIKeySSVBLLGCDQNYED-OVYIFZAHSA-M
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury?
The IUPAC name of [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury (CID 11059594) is [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury.
What is the SMILES notation for [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury?
The canonical SMILES for [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury is CC1(C)C([Hg]Br)CC[C@@]2(C)OC(=O)C[C@H]12.
What is the InChIKey of [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury?
The InChIKey is SSVBLLGCDQNYED-OVYIFZAHSA-M. The full InChI is InChI=1S/C11H17O2.BrH.Hg/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11;;/h5,8H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,11-;;/m1../s1.
What are the key properties of [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury?
[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury has a molecular weight of 461.75 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury is sourced from PubChem (CID 11059594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).