methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate

C13H20O6 — CID 6711337

IUPACmethyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC
InChIInChI=1S/C13H20O6/c1-12(11(15)17-3)9(8-10(14)16-2)4-5-13(12)18-6-7-19-13/h9H,4-8H2,1-3H3/t9-,12+/m1/s1
InChIKeyPHRYXGMMIMYDCT-SKDRFNHKSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds3

About methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate

methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate (PubChem CID 6711337) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
PubChem CID6711337
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC
InChIInChI=1S/C13H20O6/c1-12(11(15)17-3)9(8-10(14)16-2)4-5-13(12)18-6-7-19-13/h9H,4-8H2,1-3H3/t9-,12+/m1/s1
InChIKeyPHRYXGMMIMYDCT-SKDRFNHKSA-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

Analyze methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate (CID 6711337) is methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate is COC(=O)C[C@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is PHRYXGMMIMYDCT-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(11(15)17-3)9(8-10(14)16-2)4-5-13(12)18-6-7-19-13/h9H,4-8H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate 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 methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 6711337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).