methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate

C13H16O5 — CID 56934135

IUPACmethyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate
SMILESC=C[C@]12O[C@@H]3C[C@@]1(C(=O)OC)CCO[C@H]2CC3=O
InChIInChI=1S/C13H16O5/c1-3-13-10-6-8(14)9(18-13)7-12(13,4-5-17-10)11(15)16-2/h3,9-10H,1,4-7H2,2H3/t9-,10+,12-,13-/m1/s1
InChIKeyDMWUDOXEAHWDLP-LYIQGSDWSA-N
MW252.27 g/mol
LogP0.62
Rot. Bonds2

About methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate

methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate (PubChem CID 56934135) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate
PubChem CID56934135
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate
SMILESC=C[C@]12O[C@@H]3C[C@@]1(C(=O)OC)CCO[C@H]2CC3=O
InChIInChI=1S/C13H16O5/c1-3-13-10-6-8(14)9(18-13)7-12(13,4-5-17-10)11(15)16-2/h3,9-10H,1,4-7H2,2H3/t9-,10+,12-,13-/m1/s1
InChIKeyDMWUDOXEAHWDLP-LYIQGSDWSA-N
XLogP0.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate?
The IUPAC name of methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate (CID 56934135) is methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate.
What is the SMILES notation for methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate?
The canonical SMILES for methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate is C=C[C@]12O[C@@H]3C[C@@]1(C(=O)OC)CCO[C@H]2CC3=O.
What is the InChIKey of methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate?
The InChIKey is DMWUDOXEAHWDLP-LYIQGSDWSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-13-10-6-8(14)9(18-13)7-12(13,4-5-17-10)11(15)16-2/h3,9-10H,1,4-7H2,2H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate?
methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate is sourced from PubChem (CID 56934135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).