dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate

C13H20O6 — CID 67511089

IUPACdimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3
InChIKeyCHGJOCTYTLQAEU-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds3

About dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate

dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate (PubChem CID 67511089) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
PubChem CID67511089
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3
InChIKeyCHGJOCTYTLQAEU-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylic acid, 3',4',6',7',8',8'a-hexahydro-8'a-methyl-6'-oxo-, methyl ester (9CI) (4'aR, 5'R, 8'aR)
CID 11471578
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate
CID 144500134
1,4-Dioxaspiro(4.5)decane-8-carboxylic acid, 7-oxo-, ethyl ester
CID 58997723
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
methyl (1'S,4'aS,8'aS)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
CID 44477460

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate?
The IUPAC name of dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate (CID 67511089) is dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate is COC(=O)C(C(=O)OC)C1CCCC2(C1)OCCO2.
What is the InChIKey of dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate?
The InChIKey is CHGJOCTYTLQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3.
What are the key properties of dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate?
dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate has a molecular weight of 272.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate is sourced from PubChem (CID 67511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).