diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate

C24H29BrO6 — CID 98640335

IUPACdiethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1
InChIInChI=1S/C24H29BrO6/c1-3-29-21(27)17-6-18(22(28)30-4-2)8-19(7-17)31-20(26)13-23-9-15-5-16(10-23)12-24(25,11-15)14-23/h6-8,15-16H,3-5,9-14H2,1-2H3/t15-,16-,23?,24?/m0/s1
InChIKeyRALOPXWWFVRHLD-DQCONPEVSA-N
MW493.39 g/mol
LogP5.07
Rot. Bonds7

About diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate

diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate (PubChem CID 98640335) has the molecular formula C24H29BrO6 and a molecular weight of 493.39 g/mol. Its IUPAC name is diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate
PubChem CID98640335
Molecular FormulaC24H29BrO6
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Namediethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1
InChIInChI=1S/C24H29BrO6/c1-3-29-21(27)17-6-18(22(28)30-4-2)8-19(7-17)31-20(26)13-23-9-15-5-16(10-23)12-24(25,11-15)14-23/h6-8,15-16H,3-5,9-14H2,1-2H3/t15-,16-,23?,24?/m0/s1
InChIKeyRALOPXWWFVRHLD-DQCONPEVSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98298408
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98121156
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 55318315
(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846846
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 46618366
diethyl 5-[2-(2-methoxyphenyl)acetyl]oxybenzene-1,3-dicarboxylate
CID 8023220

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate (CID 98640335) is diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate is CCOC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is RALOPXWWFVRHLD-DQCONPEVSA-N. The full InChI is InChI=1S/C24H29BrO6/c1-3-29-21(27)17-6-18(22(28)30-4-2)8-19(7-17)31-20(26)13-23-9-15-5-16(10-23)12-24(25,11-15)14-23/h6-8,15-16H,3-5,9-14H2,1-2H3/t15-,16-,23?,24?/m0/s1.
What are the key properties of diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate?
diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 493.39 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 98640335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).