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Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate

C14H18O4 — CID 102315687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C=C3OCC[C@H]([C@H]31)C2(C)C
InChIInChI=1S/C14H18O4/c1-13(2)9-4-5-18-10-6-8(15)7-14(13,11(9)10)12(16)17-3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-,14+/m1/s1
InChIKeyRREAGKFBPHBXFP-UDZFHETQSA-N
MW250.29 g/mol
LogP1.70
Rot. Bonds1

About Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate

Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate (PubChem CID 102315687) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate.

Molecular Properties

Compound NameMethyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
PubChem CID102315687
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C=C3OCC[C@H]([C@H]31)C2(C)C
InChIInChI=1S/C14H18O4/c1-13(2)9-4-5-18-10-6-8(15)7-14(13,11(9)10)12(16)17-3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-,14+/m1/s1
InChIKeyRREAGKFBPHBXFP-UDZFHETQSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The IUPAC name of Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate (CID 102315687) is methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate.
What is the SMILES notation for Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The canonical SMILES for Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate is COC(=O)[C@]12CC(=O)C=C3OCC[C@H]([C@H]31)C2(C)C.
What is the InChIKey of Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The InChIKey is RREAGKFBPHBXFP-UDZFHETQSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)9-4-5-18-10-6-8(15)7-14(13,11(9)10)12(16)17-3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-,14+/m1/s1.
What are the key properties of Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate is sourced from PubChem (CID 102315687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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