[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury

C13H23BrHgO — CID 135046850

IUPAC[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H]([Hg]Br)CC[C@]2(C)O1
InChIInChI=1S/C13H23O.BrH.Hg/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10;;/h8,10-11H,5-7,9H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,13-;;/m0../s1
InChIKeyOVNLILULPULKLY-XVDSASQMSA-M
MW475.82 g/mol
LogP4.56
Rot. Bonds1

About [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury

[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury (PubChem CID 135046850) has the molecular formula C13H23BrHgO and a molecular weight of 475.82 g/mol. Its IUPAC name is [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury.

Molecular Properties

Compound Name[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury
PubChem CID135046850
Molecular FormulaC13H23BrHgO
Molecular Weight475.82 g/mol
Exact Mass476.06
IUPAC Name[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H]([Hg]Br)CC[C@]2(C)O1
InChIInChI=1S/C13H23O.BrH.Hg/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10;;/h8,10-11H,5-7,9H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,13-;;/m0../s1
InChIKeyOVNLILULPULKLY-XVDSASQMSA-M
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 134901790
[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
CID 11059594
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871
(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068929
2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068928
(2S,5R,6R,8S)-5-bromo-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 10332947
2-ethynyl-2,5-dimethyloxolane
CID 156644115
(1R,6S,8R,11R)-2,4,4,11,14,14-hexamethyl-3,5-dioxatricyclo[6.5.1.02,6]tetradecane
CID 145389257
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
2,5,5,7-tetramethyl-3,4,4a,6-tetrahydro-2H-chromen-8a-ol
CID 143052736

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury?
The IUPAC name of [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury (CID 135046850) is [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury.
What is the SMILES notation for [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury?
The canonical SMILES for [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury is C[C@H]1CC[C@H]2C(C)(C)[C@@H]([Hg]Br)CC[C@]2(C)O1.
What is the InChIKey of [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury?
The InChIKey is OVNLILULPULKLY-XVDSASQMSA-M. The full InChI is InChI=1S/C13H23O.BrH.Hg/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10;;/h8,10-11H,5-7,9H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,13-;;/m0../s1.
What are the key properties of [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury?
[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury has a molecular weight of 475.82 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury is sourced from PubChem (CID 135046850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).