ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

C11H16O5 — CID 95732062

IUPACethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyRJAGCEMBOHFZMI-MRVPVSSYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 95732062) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID95732062
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyRJAGCEMBOHFZMI-MRVPVSSYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 270628
Methyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 4088708
1,4-Dioxaspiro[4.5]decane-7-carboxylic acid
CID 567492
Ethyl 1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 336004
Ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 559688
1,4-Dioxaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 567526
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
ethyl (7R,8S)-8-hydroxy-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 11458870
Ethyl 5,5-ethylenedioxy-1-methyl-2-oxocyclohexanecarboxylate
CID 12363320
Methyl 3-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 2729060
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
(7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 134855082

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 95732062) is ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate is CCOC(=O)[C@@H]1CC2(CCC1=O)OCCO2.
What is the InChIKey of ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is RJAGCEMBOHFZMI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 95732062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).