[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury

C12H21ClHgO4 — CID 134856502

IUPAC[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
SMILESCC(=O)OC[C@H]1[C@](C)(CO)[C@@H]([Hg]Cl)CC[C@]1(C)O
InChIInChI=1S/C12H21O4.ClH.Hg/c1-9(14)16-7-10-11(2,8-13)5-4-6-12(10,3)15;;/h5,10,13,15H,4,6-8H2,1-3H3;1H;/q;;+1/p-1/t10-,11-,12-;;/m0../s1
InChIKeyXVRLLNCJEJYCQN-MGKSKXMVSA-M
MW465.34 g/mol
LogP1.73
Rot. Bonds4

About [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury

[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury (PubChem CID 134856502) has the molecular formula C12H21ClHgO4 and a molecular weight of 465.34 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
PubChem CID134856502
Molecular FormulaC12H21ClHgO4
Molecular Weight465.34 g/mol
Exact Mass466.08
IUPAC Name[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
SMILESCC(=O)OC[C@H]1[C@](C)(CO)[C@@H]([Hg]Cl)CC[C@]1(C)O
InChIInChI=1S/C12H21O4.ClH.Hg/c1-9(14)16-7-10-11(2,8-13)5-4-6-12(10,3)15;;/h5,10,13,15H,4,6-8H2,1-3H3;1H;/q;;+1/p-1/t10-,11-,12-;;/m0../s1
InChIKeyXVRLLNCJEJYCQN-MGKSKXMVSA-M
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury with MolForge

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Related Compounds

[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 138976454
CID 100975612
CID 100975612
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
cyclopropylmethyl acetate
CID 538333
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 11003407
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury
CID 134901813
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury?
The IUPAC name of [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury (CID 134856502) is [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury.
What is the SMILES notation for [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury?
The canonical SMILES for [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury is CC(=O)OC[C@H]1[C@](C)(CO)[C@@H]([Hg]Cl)CC[C@]1(C)O.
What is the InChIKey of [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury?
The InChIKey is XVRLLNCJEJYCQN-MGKSKXMVSA-M. The full InChI is InChI=1S/C12H21O4.ClH.Hg/c1-9(14)16-7-10-11(2,8-13)5-4-6-12(10,3)15;;/h5,10,13,15H,4,6-8H2,1-3H3;1H;/q;;+1/p-1/t10-,11-,12-;;/m0../s1.
What are the key properties of [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury?
[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury has a molecular weight of 465.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury is sourced from PubChem (CID 134856502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).