[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury

C8H11ClHgO4 — CID 15074977

IUPAC[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury
SMILESCOC(=O)[C@H]1[C@@H]([Hg]Cl)[C@@]1(C)OC(C)=O
InChIInChI=1S/C8H11O4.ClH.Hg/c1-5(9)12-8(2)4-6(8)7(10)11-3;;/h4,6H,1-3H3;1H;/q;;+1/p-1/t6-,8-;;/m1../s1
InChIKeyYPCGNLDPBRJDOD-QGTMZHJHSA-M
MW407.22 g/mol
LogP1.14
Rot. Bonds3

About [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury

[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury (PubChem CID 15074977) has the molecular formula C8H11ClHgO4 and a molecular weight of 407.22 g/mol. Its IUPAC name is [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury.

Molecular Properties

Compound Name[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury
PubChem CID15074977
Molecular FormulaC8H11ClHgO4
Molecular Weight407.22 g/mol
Exact Mass408.01
IUPAC Name[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury
SMILESCOC(=O)[C@H]1[C@@H]([Hg]Cl)[C@@]1(C)OC(C)=O
InChIInChI=1S/C8H11O4.ClH.Hg/c1-5(9)12-8(2)4-6(8)7(10)11-3;;/h4,6H,1-3H3;1H;/q;;+1/p-1/t6-,8-;;/m1../s1
InChIKeyYPCGNLDPBRJDOD-QGTMZHJHSA-M
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621458
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
CID 102061074
methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89287290
trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70262373
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury?
The IUPAC name of [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury (CID 15074977) is [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury.
What is the SMILES notation for [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury?
The canonical SMILES for [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury is COC(=O)[C@H]1[C@@H]([Hg]Cl)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury?
The InChIKey is YPCGNLDPBRJDOD-QGTMZHJHSA-M. The full InChI is InChI=1S/C8H11O4.ClH.Hg/c1-5(9)12-8(2)4-6(8)7(10)11-3;;/h4,6H,1-3H3;1H;/q;;+1/p-1/t6-,8-;;/m1../s1.
What are the key properties of [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury?
[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury has a molecular weight of 407.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury is sourced from PubChem (CID 15074977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).