methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate

C17H18N2O6 — CID 167875070

IUPACmethyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCCN(C(=O)c3ccc(O)c(C=O)c3)C2)C1
InChIInChI=1S/C17H18N2O6/c1-24-16(23)13-8-17(25-18-13)5-2-6-19(10-17)15(22)11-3-4-14(21)12(7-11)9-20/h3-4,7,9,21H,2,5-6,8,10H2,1H3
InChIKeyOONSMMLORKWMED-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.13
Rot. Bonds3

About methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate

methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 167875070) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID167875070
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCCN(C(=O)c3ccc(O)c(C=O)c3)C2)C1
InChIInChI=1S/C17H18N2O6/c1-24-16(23)13-8-17(25-18-13)5-2-6-19(10-17)15(22)11-3-4-14(21)12(7-11)9-20/h3-4,7,9,21H,2,5-6,8,10H2,1H3
InChIKeyOONSMMLORKWMED-UHFFFAOYSA-N
XLogP1.13
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate with MolForge

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Related Compounds

formic acid;9-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155872974
(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490769
9-benzoyl-N-(3-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079601
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491083
phenyl-(3-propan-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)methanone
CID 134789259
9-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075188
9-(4-ethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131647681
9-(4-ethylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075186
9-(3,5-dimethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075172
methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
CID 146097214
N-phenyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131691420
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490863

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate (CID 167875070) is methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate is COC(=O)C1=NOC2(CCCN(C(=O)c3ccc(O)c(C=O)c3)C2)C1.
What is the InChIKey of methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is OONSMMLORKWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-16(23)13-8-17(25-18-13)5-2-6-19(10-17)15(22)11-3-4-14(21)12(7-11)9-20/h3-4,7,9,21H,2,5-6,8,10H2,1H3.
What are the key properties of methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate?
methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 167875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).