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

C14H18O4 — CID 177449853

IUPACmethyl (1S,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-GLXFQSAKSA-N
MW250.29 g/mol
LogP1.70
Rot. Bonds1

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

methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate (PubChem CID 177449853) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
PubChem CID177449853
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (1S,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-GLXFQSAKSA-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

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

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Related Compounds

Methyl 3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 15022261
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
CID 11129750
(1R,2S,3S,18R)-3,18-dimethyl-8,13-dioxatetracyclo[12.4.0.02,7.03,18]octadeca-6,14-diene-4,5,16,17-tetrone
CID 10019514
(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
CID 10043937
(1R,2R,3R,20R)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
CID 10361031
(1R,2R,3R,19R)-3,19-dimethyl-8,14-dioxatetracyclo[13.4.0.02,7.03,19]nonadeca-6,15-diene-4,5,17,18-tetrone
CID 10405215
(1S,2R,3R,19S)-3,19-dimethyl-8,14-dioxatetracyclo[13.4.0.02,7.03,19]nonadeca-6,15-diene-4,5,17,18-tetrone
CID 10450173
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-8,8-dimethyl-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 10858953
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
CID 10967035
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 11118604
methyl (1R,3R,11S)-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 12080260
methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 102315687

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The IUPAC name of methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate (CID 177449853) is methyl (1S,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 (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The canonical SMILES for methyl (1S,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 (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
The InChIKey is RREAGKFBPHBXFP-GLXFQSAKSA-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 (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate?
methyl (1S,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 (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate is sourced from PubChem (CID 177449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).