methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate

C13H20O6 — CID 13038012

IUPACmethyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(C[C@@H]1CC(=O)OC)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)5-9-7-13(18-3-4-19-13)8-10(9)6-12(15)17-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeySCLLBQYOQNOJAU-AOOOYVTPSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate

methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate (PubChem CID 13038012) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate
PubChem CID13038012
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(C[C@@H]1CC(=O)OC)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)5-9-7-13(18-3-4-19-13)8-10(9)6-12(15)17-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeySCLLBQYOQNOJAU-AOOOYVTPSA-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

Analyze methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate?
The IUPAC name of methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate (CID 13038012) is methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate?
The canonical SMILES for methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate is COC(=O)C[C@@H]1CC2(C[C@@H]1CC(=O)OC)OCCO2.
What is the InChIKey of methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate?
The InChIKey is SCLLBQYOQNOJAU-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H20O6/c1-16-11(14)5-9-7-13(18-3-4-19-13)8-10(9)6-12(15)17-2/h9-10H,3-8H2,1-2H3/t9-,10+.
What are the key properties of methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate?
methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate 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 methyl 2-[(7R,8S)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetate is sourced from PubChem (CID 13038012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).