methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate

C13H14O6 — CID 10683155

IUPACmethyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@]3(C)C(=O)O[C@@](OC)(C2=O)[C@@H]13
InChIInChI=1S/C13H14O6/c1-12-5-6-4-7(10(15)17-2)8(12)13(18-3,9(6)14)19-11(12)16/h4,6,8H,5H2,1-3H3/t6-,8+,12-,13-/m1/s1
InChIKeyQPSYCCBTKHLQGC-SOJLBTSZSA-N
MW266.25 g/mol
LogP0.21
Rot. Bonds2

About methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate

methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (PubChem CID 10683155) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
PubChem CID10683155
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@]3(C)C(=O)O[C@@](OC)(C2=O)[C@@H]13
InChIInChI=1S/C13H14O6/c1-12-5-6-4-7(10(15)17-2)8(12)13(18-3,9(6)14)19-11(12)16/h4,6,8H,5H2,1-3H3/t6-,8+,12-,13-/m1/s1
InChIKeyQPSYCCBTKHLQGC-SOJLBTSZSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The IUPAC name of methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (CID 10683155) is methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is COC(=O)C1=C[C@@H]2C[C@@]3(C)C(=O)O[C@@](OC)(C2=O)[C@@H]13.
What is the InChIKey of methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The InChIKey is QPSYCCBTKHLQGC-SOJLBTSZSA-N. The full InChI is InChI=1S/C13H14O6/c1-12-5-6-4-7(10(15)17-2)8(12)13(18-3,9(6)14)19-11(12)16/h4,6,8H,5H2,1-3H3/t6-,8+,12-,13-/m1/s1.
What are the key properties of methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6R,7R)-3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is sourced from PubChem (CID 10683155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).