diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate

C16H19BrO6 — CID 10691594

IUPACdiethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(Cc2ccccc2Br)O[C@H]1C(=O)OCC
InChIInChI=1S/C16H19BrO6/c1-3-20-15(18)13-14(16(19)21-4-2)23-12(22-13)9-10-7-5-6-8-11(10)17/h5-8,12-14H,3-4,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyPXJUUOQLMOQKAL-ZIAGYGMSSA-N
MW387.23 g/mol
LogP2.23
Rot. Bonds6

About diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 10691594) has the molecular formula C16H19BrO6 and a molecular weight of 387.23 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID10691594
Molecular FormulaC16H19BrO6
Molecular Weight387.23 g/mol
Exact Mass386.04
IUPAC Namediethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(Cc2ccccc2Br)O[C@H]1C(=O)OCC
InChIInChI=1S/C16H19BrO6/c1-3-20-15(18)13-14(16(19)21-4-2)23-12(22-13)9-10-7-5-6-8-11(10)17/h5-8,12-14H,3-4,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyPXJUUOQLMOQKAL-ZIAGYGMSSA-N
XLogP2.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
2-[(2-bromophenyl)methyl]-1,3-dioxolane
CID 2756954
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate
CID 88736294
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate (CID 10691594) is diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(Cc2ccccc2Br)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is PXJUUOQLMOQKAL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19BrO6/c1-3-20-15(18)13-14(16(19)21-4-2)23-12(22-13)9-10-7-5-6-8-11(10)17/h5-8,12-14H,3-4,9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 387.23 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 10691594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).