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

C12H12O6 — CID 10586883

IUPACmethyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H]3C(=O)O[C@@](OC)(C2=O)[C@@H]13
InChIInChI=1S/C12H12O6/c1-16-10(14)6-3-5-4-7-8(6)12(17-2,9(5)13)18-11(7)15/h3,5,7-8H,4H2,1-2H3/t5-,7-,8+,12-/m1/s1
InChIKeyLCWZLIXBGZQIET-GVYNHYCVSA-N
MW252.22 g/mol
LogP-0.18
Rot. Bonds2

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

methyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (PubChem CID 10586883) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl (1S,3R,6R,7R)-3-methoxy-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-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
PubChem CID10586883
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H]3C(=O)O[C@@](OC)(C2=O)[C@@H]13
InChIInChI=1S/C12H12O6/c1-16-10(14)6-3-5-4-7-8(6)12(17-2,9(5)13)18-11(7)15/h3,5,7-8H,4H2,1-2H3/t5-,7-,8+,12-/m1/s1
InChIKeyLCWZLIXBGZQIET-GVYNHYCVSA-N
XLogP-0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6R,7R)-3-methoxy-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-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (CID 10586883) is methyl (1S,3R,6R,7R)-3-methoxy-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-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-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is COC(=O)C1=C[C@@H]2C[C@H]3C(=O)O[C@@](OC)(C2=O)[C@@H]13.
What is the InChIKey of methyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The InChIKey is LCWZLIXBGZQIET-GVYNHYCVSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-10(14)6-3-5-4-7-8(6)12(17-2,9(5)13)18-11(7)15/h3,5,7-8H,4H2,1-2H3/t5-,7-,8+,12-/m1/s1.
What are the key properties of methyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
methyl (1S,3R,6R,7R)-3-methoxy-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate has a molecular weight of 252.22 g/mol, XLogP of -0.18, 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-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is sourced from PubChem (CID 10586883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).