4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C22H26O5 — CID 41089219

IUPAC4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H26O5/c1-13(27-21(25)18-5-3-17(4-6-18)20(24)26-2)19(23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3/t13-,14?,15?,16?,22?/m1/s1
InChIKeyWBRAHAFTUUXBSP-ZHHULCEESA-N
MW370.45 g/mol
LogP3.80
Rot. Bonds5

About 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 41089219) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID41089219
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H26O5/c1-13(27-21(25)18-5-3-17(4-6-18)20(24)26-2)19(23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3/t13-,14?,15?,16?,22?/m1/s1
InChIKeyWBRAHAFTUUXBSP-ZHHULCEESA-N
XLogP3.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 42901359
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 40955255
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 18206295
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327167
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 42937468
methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
CID 158221564
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 41089219) is 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is WBRAHAFTUUXBSP-ZHHULCEESA-N. The full InChI is InChI=1S/C22H26O5/c1-13(27-21(25)18-5-3-17(4-6-18)20(24)26-2)19(23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16H,7-12H2,1-2H3/t13-,14?,15?,16?,22?/m1/s1.
What are the key properties of 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 41089219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).