CID 101287930

C13H19ClHgO8 — CID 101287930

IUPAC—
SMILESCO[C@H]1[CH][C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.[Cl-].[Hg+]
InChIInChI=1S/C13H19O8.ClH.Hg/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11;;/h5,10-13H,6H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,12-,13+;;/m1../s1
InChIKeyBNDAMOAFAMFNAA-JGUCILHVSA-M
MW539.33 g/mol
LogP-3.01
Rot. Bonds5

About CID 101287930

CID 101287930 (PubChem CID 101287930) has the molecular formula C13H19ClHgO8 and a molecular weight of 539.33 g/mol.

Molecular Properties

Compound NameCID 101287930
PubChem CID101287930
Molecular FormulaC13H19ClHgO8
Molecular Weight539.33 g/mol
Exact Mass540.05
IUPAC Name—
SMILESCO[C@H]1[CH][C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.[Cl-].[Hg+]
InChIInChI=1S/C13H19O8.ClH.Hg/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11;;/h5,10-13H,6H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,12-,13+;;/m1../s1
InChIKeyBNDAMOAFAMFNAA-JGUCILHVSA-M
XLogP-3.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.33
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 101287930 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578

Frequently Asked Questions

What is the IUPAC name of CID 101287930?
The IUPAC name of CID 101287930 (CID 101287930) is not available.
What is the SMILES notation for CID 101287930?
The canonical SMILES for CID 101287930 is CO[C@H]1[CH][C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.[Cl-].[Hg+].
What is the InChIKey of CID 101287930?
The InChIKey is BNDAMOAFAMFNAA-JGUCILHVSA-M. The full InChI is InChI=1S/C13H19O8.ClH.Hg/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11;;/h5,10-13H,6H2,1-4H3;1H;/q;;+1/p-1/t10-,11-,12-,13+;;/m1../s1.
What are the key properties of CID 101287930?
CID 101287930 has a molecular weight of 539.33 g/mol, XLogP of -3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101287930 is sourced from PubChem (CID 101287930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).