ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

C21H29NO6 — CID 139859853

IUPACethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(N(O)C(=O)Cc2c(C)cccc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29NO6/c1-4-26-19(24)20(8-10-21(11-9-20)27-12-13-28-21)22(25)18(23)14-17-15(2)6-5-7-16(17)3/h5-7,25H,4,8-14H2,1-3H3
InChIKeyWMLMNQFAPJLATQ-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.68
Rot. Bonds5

About ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 139859853) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID139859853
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nameethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(N(O)C(=O)Cc2c(C)cccc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29NO6/c1-4-26-19(24)20(8-10-21(11-9-20)27-12-13-28-21)22(25)18(23)14-17-15(2)6-5-7-16(17)3/h5-7,25H,4,8-14H2,1-3H3
InChIKeyWMLMNQFAPJLATQ-UHFFFAOYSA-N
XLogP2.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 139859853) is ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(N(O)C(=O)Cc2c(C)cccc2C)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is WMLMNQFAPJLATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-26-19(24)20(8-10-21(11-9-20)27-12-13-28-21)22(25)18(23)14-17-15(2)6-5-7-16(17)3/h5-7,25H,4,8-14H2,1-3H3.
What are the key properties of ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).