[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C22H26O5 — CID 42901359

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26O5/c1-13(20(23)22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(24)17-2-3-18-19(9-17)26-5-4-25-18/h2-3,9,13-16H,4-8,10-12H2,1H3
InChIKeyLIUAOFDGNYJDIL-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.79
Rot. Bonds4

About [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 42901359) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID42901359
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26O5/c1-13(20(23)22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(24)17-2-3-18-19(9-17)26-5-4-25-18/h2-3,9,13-16H,4-8,10-12H2,1H3
InChIKeyLIUAOFDGNYJDIL-UHFFFAOYSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 39952628
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
CID 7462613
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 27531171

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 42901359) is [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is LIUAOFDGNYJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-13(20(23)22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(24)17-2-3-18-19(9-17)26-5-4-25-18/h2-3,9,13-16H,4-8,10-12H2,1H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 42901359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).