dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate

C16H14O7 — CID 11758945

IUPACdimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(OC)O[C@H]1C(=O)c1ccccc12
InChIInChI=1S/C16H14O7/c1-20-14(18)10-11(15(19)21-2)16(22-3)9-7-5-4-6-8(9)12(17)13(10)23-16/h4-7,13H,1-3H3/t13-,16-/m1/s1
InChIKeyCRGBBKZFDQNMTA-CZUORRHYSA-N
MW318.28 g/mol
LogP0.72
Rot. Bonds3

About dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate

dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate (PubChem CID 11758945) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
PubChem CID11758945
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Namedimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(OC)O[C@H]1C(=O)c1ccccc12
InChIInChI=1S/C16H14O7/c1-20-14(18)10-11(15(19)21-2)16(22-3)9-7-5-4-6-8(9)12(17)13(10)23-16/h4-7,13H,1-3H3/t13-,16-/m1/s1
InChIKeyCRGBBKZFDQNMTA-CZUORRHYSA-N
XLogP0.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The IUPAC name of dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate (CID 11758945) is dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(OC)O[C@H]1C(=O)c1ccccc12.
What is the InChIKey of dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
The InChIKey is CRGBBKZFDQNMTA-CZUORRHYSA-N. The full InChI is InChI=1S/C16H14O7/c1-20-14(18)10-11(15(19)21-2)16(22-3)9-7-5-4-6-8(9)12(17)13(10)23-16/h4-7,13H,1-3H3/t13-,16-/m1/s1.
What are the key properties of dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate?
dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate has a molecular weight of 318.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate is sourced from PubChem (CID 11758945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).