2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate

C20H20Cl2O6 — CID 10646125

IUPAC2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
SMILESCC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(=O)OCCO
InChIInChI=1S/C20H20Cl2O6/c1-19(25)17(18(24)26-11-10-23)12-20(28-27-19,13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,17,23,25H,10-12H2,1H3
InChIKeyYAHOPAITPSSRGN-UHFFFAOYSA-N
MW427.28 g/mol
LogP3.45
Rot. Bonds5

About 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate

2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate (PubChem CID 10646125) has the molecular formula C20H20Cl2O6 and a molecular weight of 427.28 g/mol. Its IUPAC name is 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
PubChem CID10646125
Molecular FormulaC20H20Cl2O6
Molecular Weight427.28 g/mol
Exact Mass426.06
IUPAC Name2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
SMILESCC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(=O)OCCO
InChIInChI=1S/C20H20Cl2O6/c1-19(25)17(18(24)26-11-10-23)12-20(28-27-19,13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,17,23,25H,10-12H2,1H3
InChIKeyYAHOPAITPSSRGN-UHFFFAOYSA-N
XLogP3.45
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The IUPAC name of 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate (CID 10646125) is 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate is CC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The InChIKey is YAHOPAITPSSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O6/c1-19(25)17(18(24)26-11-10-23)12-20(28-27-19,13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,17,23,25H,10-12H2,1H3.
What are the key properties of 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate is sourced from PubChem (CID 10646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).