methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C10H12O5 — CID 11042057

IUPACmethyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=C[C@H]1CO[C@@H]2CC(=O)[C@@]1(C(=O)OC)O2
InChIInChI=1S/C10H12O5/c1-3-6-5-14-8-4-7(11)10(6,15-8)9(12)13-2/h3,6,8H,1,4-5H2,2H3/t6-,8-,10-/m0/s1
InChIKeyYEEBOZSQXGNNGO-HKPALBBZSA-N
MW212.20 g/mol
LogP0.05
Rot. Bonds2

About methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate

methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 11042057) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID11042057
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESC=C[C@H]1CO[C@@H]2CC(=O)[C@@]1(C(=O)OC)O2
InChIInChI=1S/C10H12O5/c1-3-6-5-14-8-4-7(11)10(6,15-8)9(12)13-2/h3,6,8H,1,4-5H2,2H3/t6-,8-,10-/m0/s1
InChIKeyYEEBOZSQXGNNGO-HKPALBBZSA-N
XLogP0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 11042057) is methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is C=C[C@H]1CO[C@@H]2CC(=O)[C@@]1(C(=O)OC)O2.
What is the InChIKey of methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is YEEBOZSQXGNNGO-HKPALBBZSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-6-5-14-8-4-7(11)10(6,15-8)9(12)13-2/h3,6,8H,1,4-5H2,2H3/t6-,8-,10-/m0/s1.
What are the key properties of methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 11042057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).