methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

C13H18O5 — CID 620233

IUPACmethyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(=O)CCCC23OCC1O3
InChIInChI=1S/C13H18O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-9H,3-7H2,1-2H3
InChIKeySVBIMPWDHPUFRX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.05
Rot. Bonds1

About methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (PubChem CID 620233) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
PubChem CID620233
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(=O)CCCC23OCC1O3
InChIInChI=1S/C13H18O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-9H,3-7H2,1-2H3
InChIKeySVBIMPWDHPUFRX-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate with MolForge

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Related Compounds

[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
5-Hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecane-8-carboxylic acid, methyl ester
CID 567547
ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954315
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70954421
ethyl (1R,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70965616
ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 91522116
ethyl (4S,6R)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 44242448
(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498260
[(1S,2R,2'R,3'R,4'S,5R,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498263

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The IUPAC name of methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (CID 620233) is methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The canonical SMILES for methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is COC(=O)C1CC2(C)C(=O)CCCC23OCC1O3.
What is the InChIKey of methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The InChIKey is SVBIMPWDHPUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is sourced from PubChem (CID 620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).