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

C11H16O4 — CID 126480994

IUPACmethyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)OC)O1
InChIInChI=1S/C11H16O4/c1-3-8-5-11(7-14-11)6-9(15-8)4-10(12)13-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,11-/m1/s1
InChIKeyMENUPPWTGBESIF-FXPVBKGRSA-N
MW212.25 g/mol
LogP1.05
Rot. Bonds3

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

methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate (PubChem CID 126480994) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
PubChem CID126480994
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILESC=C[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)OC)O1
InChIInChI=1S/C11H16O4/c1-3-8-5-11(7-14-11)6-9(15-8)4-10(12)13-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,11-/m1/s1
InChIKeyMENUPPWTGBESIF-FXPVBKGRSA-N
XLogP1.05
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate (CID 126480994) is methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate is C=C[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The InChIKey is MENUPPWTGBESIF-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-8-5-11(7-14-11)6-9(15-8)4-10(12)13-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,11-/m1/s1.
What are the key properties of methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 212.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 126480994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).