ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate

C20H20Cl2O5 — CID 10341550

IUPACethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)OO[C@@]1(C)O
InChIInChI=1S/C20H20Cl2O5/c1-3-25-18(23)17-12-20(27-26-19(17,2)24,13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-11,17,24H,3,12H2,1-2H3/t17-,19-/m1/s1
InChIKeySBRZXOBWVZOSCO-IEBWSBKVSA-N
MW411.28 g/mol
LogP4.48
Rot. Bonds4

About ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate

ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate (PubChem CID 10341550) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
PubChem CID10341550
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Nameethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)OO[C@@]1(C)O
InChIInChI=1S/C20H20Cl2O5/c1-3-25-18(23)17-12-20(27-26-19(17,2)24,13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-11,17,24H,3,12H2,1-2H3/t17-,19-/m1/s1
InChIKeySBRZXOBWVZOSCO-IEBWSBKVSA-N
XLogP4.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461515
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
3-((1,1'-Biphenyl)-4-yl)-3-(4-chlorophenyl)-3-hydroxypropanoic acid
CID 3054480
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,R*)-(-)-
CID 13153068
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,S*)-(-)-
CID 13153069
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,R*)-(+)-
CID 24838740
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,S*)-(+)-
CID 101028793
Ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate
CID 11560324
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate
CID 134965292

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate (CID 10341550) is ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate is CCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)OO[C@@]1(C)O.
What is the InChIKey of ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
The InChIKey is SBRZXOBWVZOSCO-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-3-25-18(23)17-12-20(27-26-19(17,2)24,13-4-8-15(21)9-5-13)14-6-10-16(22)11-7-14/h4-11,17,24H,3,12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate?
ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate is sourced from PubChem (CID 10341550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).