[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury

C21H37ClHgO4Si — CID 134974676

IUPAC[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury
SMILESCOC(=O)[C@H]1C(=O)CCC2[C@]1(C)CC[C@H]([Hg]Cl)[C@@]2(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37O4Si.ClH.Hg/c1-19(2,3)26(7,8)25-14-20(4)12-9-13-21(5)16(20)11-10-15(22)17(21)18(23)24-6;;/h12,16-17H,9-11,13-14H2,1-8H3;1H;/q;;+1/p-1/t16?,17-,20+,21+;;/m1../s1
InChIKeyDDOHKELVBUKRGU-KVOGJOFFSA-M
MW617.65 g/mol
LogP5.61
Rot. Bonds5

About [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury

[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury (PubChem CID 134974676) has the molecular formula C21H37ClHgO4Si and a molecular weight of 617.65 g/mol. Its IUPAC name is [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury.

Molecular Properties

Compound Name[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury
PubChem CID134974676
Molecular FormulaC21H37ClHgO4Si
Molecular Weight617.65 g/mol
Exact Mass618.19
IUPAC Name[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury
SMILESCOC(=O)[C@H]1C(=O)CCC2[C@]1(C)CC[C@H]([Hg]Cl)[C@@]2(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37O4Si.ClH.Hg/c1-19(2,3)26(7,8)25-14-20(4)12-9-13-21(5)16(20)11-10-15(22)17(21)18(23)24-6;;/h12,16-17H,9-11,13-14H2,1-8H3;1H;/q;;+1/p-1/t16?,17-,20+,21+;;/m1../s1
InChIKeyDDOHKELVBUKRGU-KVOGJOFFSA-M
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury?
The IUPAC name of [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury (CID 134974676) is [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury.
What is the SMILES notation for [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury?
The canonical SMILES for [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury is COC(=O)[C@H]1C(=O)CCC2[C@]1(C)CC[C@H]([Hg]Cl)[C@@]2(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury?
The InChIKey is DDOHKELVBUKRGU-KVOGJOFFSA-M. The full InChI is InChI=1S/C21H37O4Si.ClH.Hg/c1-19(2,3)26(7,8)25-14-20(4)12-9-13-21(5)16(20)11-10-15(22)17(21)18(23)24-6;;/h12,16-17H,9-11,13-14H2,1-8H3;1H;/q;;+1/p-1/t16?,17-,20+,21+;;/m1../s1.
What are the key properties of [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury?
[(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury has a molecular weight of 617.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxycarbonyl-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]-chloromercury is sourced from PubChem (CID 134974676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).