[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C21H26O6 — CID 98286599

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O6/c1-25-15-3-4-16(18(6-15)26-2)17(22)11-27-19(23)20-7-13-5-14(8-20)10-21(24,9-13)12-20/h3-4,6,13-14,24H,5,7-12H2,1-2H3/t13-,14-,20?,21?/m1/s1
InChIKeyPCGOFOOQYYBBHV-RKOMNEFPSA-N
MW374.43 g/mol
LogP2.76
Rot. Bonds6

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98286599) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98286599
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O6/c1-25-15-3-4-16(18(6-15)26-2)17(22)11-27-19(23)20-7-13-5-14(8-20)10-21(24,9-13)12-20/h3-4,6,13-14,24H,5,7-12H2,1-2H3/t13-,14-,20?,21?/m1/s1
InChIKeyPCGOFOOQYYBBHV-RKOMNEFPSA-N
XLogP2.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98294199
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3000178
2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 8513275
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98286599) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is COc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is PCGOFOOQYYBBHV-RKOMNEFPSA-N. The full InChI is InChI=1S/C21H26O6/c1-25-15-3-4-16(18(6-15)26-2)17(22)11-27-19(23)20-7-13-5-14(8-20)10-21(24,9-13)12-20/h3-4,6,13-14,24H,5,7-12H2,1-2H3/t13-,14-,20?,21?/m1/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98286599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).