methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate

C15H20O4 — CID 89472202

IUPACmethyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCCC1)C2
InChIInChI=1S/C15H20O4/c1-18-14(17)15-8-10-6-4-2-3-5-7-11(10)13(15)19-12(16)9-15/h13H,2-9H2,1H3/t13-,15+/m1/s1
InChIKeyLICIAARGEVAWSS-HIFRSBDPSA-N
MW264.32 g/mol
LogP2.52
Rot. Bonds1

About methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate

methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate (PubChem CID 89472202) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate
PubChem CID89472202
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCCC1)C2
InChIInChI=1S/C15H20O4/c1-18-14(17)15-8-10-6-4-2-3-5-7-11(10)13(15)19-12(16)9-15/h13H,2-9H2,1H3/t13-,15+/m1/s1
InChIKeyLICIAARGEVAWSS-HIFRSBDPSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate?
The IUPAC name of methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate (CID 89472202) is methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate.
What is the SMILES notation for methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate?
The canonical SMILES for methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCCC1)C2.
What is the InChIKey of methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate?
The InChIKey is LICIAARGEVAWSS-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-14(17)15-8-10-6-4-2-3-5-7-11(10)13(15)19-12(16)9-15/h13H,2-9H2,1H3/t13-,15+/m1/s1.
What are the key properties of methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate?
methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate is sourced from PubChem (CID 89472202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).