CID 173447398

C12H22ClO6Sn — CID 173447398

IUPAC—
SMILESCOC(=O)C(C)[Sn](C(C)C(=O)OC)C(C)C(=O)OC.Cl
InChIInChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*3H,1-2H3;1H;
InChIKeyKVOHVAHEJHSUML-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.59
Rot. Bonds6

About CID 173447398

CID 173447398 (PubChem CID 173447398) has the molecular formula C12H22ClO6Sn and a molecular weight of 416.47 g/mol.

Molecular Properties

Compound NameCID 173447398
PubChem CID173447398
Molecular FormulaC12H22ClO6Sn
Molecular Weight416.47 g/mol
Exact Mass417.01
IUPAC Name—
SMILESCOC(=O)C(C)[Sn](C(C)C(=O)OC)C(C)C(=O)OC.Cl
InChIInChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*3H,1-2H3;1H;
InChIKeyKVOHVAHEJHSUML-UHFFFAOYSA-N
XLogP1.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxypropanoate;hydrochloride
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methyl (2S)-2-hydroxypropanoate;hydrochloride
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methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303

Frequently Asked Questions

What is the IUPAC name of CID 173447398?
The IUPAC name of CID 173447398 (CID 173447398) is not available.
What is the SMILES notation for CID 173447398?
The canonical SMILES for CID 173447398 is COC(=O)C(C)[Sn](C(C)C(=O)OC)C(C)C(=O)OC.Cl.
What is the InChIKey of CID 173447398?
The InChIKey is KVOHVAHEJHSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*3H,1-2H3;1H;.
What are the key properties of CID 173447398?
CID 173447398 has a molecular weight of 416.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173447398 is sourced from PubChem (CID 173447398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).