ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate

C18H16Cl2O4 — CID 118151807

IUPACethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2O4/c1-2-22-17(21)16-15(14-12(19)9-6-10-13(14)20)23-18(24-16)11-7-4-3-5-8-11/h3-10,15-16,18H,2H2,1H3/t15-,16+,18?/m1/s1
InChIKeyLRPPTSWQQGCZMN-LNKXUWQBSA-N
MW367.23 g/mol
LogP4.71
Rot. Bonds4

About ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate

ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate (PubChem CID 118151807) has the molecular formula C18H16Cl2O4 and a molecular weight of 367.23 g/mol. Its IUPAC name is ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
PubChem CID118151807
Molecular FormulaC18H16Cl2O4
Molecular Weight367.23 g/mol
Exact Mass366.04
IUPAC Nameethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2O4/c1-2-22-17(21)16-15(14-12(19)9-6-10-13(14)20)23-18(24-16)11-7-4-3-5-8-11/h3-10,15-16,18H,2H2,1H3/t15-,16+,18?/m1/s1
InChIKeyLRPPTSWQQGCZMN-LNKXUWQBSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 144861664
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
(4S,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774799

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate (CID 118151807) is ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LRPPTSWQQGCZMN-LNKXUWQBSA-N. The full InChI is InChI=1S/C18H16Cl2O4/c1-2-22-17(21)16-15(14-12(19)9-6-10-13(14)20)23-18(24-16)11-7-4-3-5-8-11/h3-10,15-16,18H,2H2,1H3/t15-,16+,18?/m1/s1.
What are the key properties of ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate has a molecular weight of 367.23 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 118151807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).