methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate

C11H16O5 — CID 138485531

IUPACmethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C11H16O5/c1-3-8-10(13)11(6-15-11)5-7(16-8)4-9(12)14-2/h3,7-8,10,13H,1,4-6H2,2H3/t7-,8-,10-,11-/m1/s1
InChIKeyVGLAUAZVILLVMD-YJFSRANCSA-N
MW228.24 g/mol
LogP0.02
Rot. Bonds3

About methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate

methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate (PubChem CID 138485531) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
PubChem CID138485531
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C11H16O5/c1-3-8-10(13)11(6-15-11)5-7(16-8)4-9(12)14-2/h3,7-8,10,13H,1,4-6H2,2H3/t7-,8-,10-,11-/m1/s1
InChIKeyVGLAUAZVILLVMD-YJFSRANCSA-N
XLogP0.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate (CID 138485531) is methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate is C=C[C@H]1O[C@H](CC(=O)OC)C[C@@]2(CO2)[C@@H]1O.
What is the InChIKey of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The InChIKey is VGLAUAZVILLVMD-YJFSRANCSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-8-10(13)11(6-15-11)5-7(16-8)4-9(12)14-2/h3,7-8,10,13H,1,4-6H2,2H3/t7-,8-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 228.24 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 138485531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).