diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate

C13H20O6 — CID 588504

IUPACdiethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)C1CC2(CC1C(=O)OCC)OCCO2
InChIInChI=1S/C13H20O6/c1-3-16-11(14)9-7-13(18-5-6-19-13)8-10(9)12(15)17-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXGKMBUDTEYVUFW-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds4

About diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate

diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 588504) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID588504
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)C1CC2(CC1C(=O)OCC)OCCO2
InChIInChI=1S/C13H20O6/c1-3-16-11(14)9-7-13(18-5-6-19-13)8-10(9)12(15)17-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXGKMBUDTEYVUFW-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
Methyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 239217
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
(1R,2S,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813508
(1R,2R,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813509
methyl (1R,2R,4S)-2-formyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 24813510
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
methyl (1S,2R,4S)-2-formyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 135037971
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methoxypropanoate
CID 135038660
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779

Frequently Asked Questions

What is the IUPAC name of diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate (CID 588504) is diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate is CCOC(=O)C1CC2(CC1C(=O)OCC)OCCO2.
What is the InChIKey of diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is XGKMBUDTEYVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-16-11(14)9-7-13(18-5-6-19-13)8-10(9)12(15)17-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 588504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).