methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate

C13H18O6 — CID 567362

IUPACmethyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate
SMILESCOC(=O)C1CC2(CCC13CCC(=O)O3)OCCO2
InChIInChI=1S/C13H18O6/c1-16-11(15)9-8-13(17-6-7-18-13)5-4-12(9)3-2-10(14)19-12/h9H,2-8H2,1H3
InChIKeyPDZDBLFDBDOKMY-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.78
Rot. Bonds1

About methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate

methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate (PubChem CID 567362) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate
PubChem CID567362
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate
SMILESCOC(=O)C1CC2(CCC13CCC(=O)O3)OCCO2
InChIInChI=1S/C13H18O6/c1-16-11(15)9-8-13(17-6-7-18-13)5-4-12(9)3-2-10(14)19-12/h9H,2-8H2,1H3
InChIKeyPDZDBLFDBDOKMY-UHFFFAOYSA-N
XLogP0.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, diethyl ester, (exo,exo)-
CID 176110
3-O-butyl 2-O-ethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 245785
(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 66572697
diethyl (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 12914736
methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134856188
1,3-dioxohexahydro-4,7-epoxy-2-benzofuran-4(1H)-yl acetate
CID 304342
cis--1,4-Dioxaspiro[4.5]decane-7-carboxylic acid, 8-hydroxy-8-(2-(methoxycarbonyl)ethyl)-, methyl ester
CID 567347
(3-Formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate
CID 13472880
Diethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14823666
4,9,12-Trioxadispiro[4.2.48.25]tetradecan-3-one
CID 22975702
[(1R,2S,3R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl propan-2-yl carbonate
CID 53832128
[(1S,2R,3R,4R)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl propan-2-yl carbonate
CID 53832129

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate?
The IUPAC name of methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate (CID 567362) is methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate.
What is the SMILES notation for methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate?
The canonical SMILES for methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate is COC(=O)C1CC2(CCC13CCC(=O)O3)OCCO2.
What is the InChIKey of methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate?
The InChIKey is PDZDBLFDBDOKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-16-11(15)9-8-13(17-6-7-18-13)5-4-12(9)3-2-10(14)19-12/h9H,2-8H2,1H3.
What are the key properties of methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate?
methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4,9,12-trioxadispiro[4.2.48.25]tetradecane-14-carboxylate is sourced from PubChem (CID 567362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).