dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

C21H21NO7 — CID 101182871

IUPACdimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@](c3ccncc3)(c3cc(OC)c(OC)cc32)[C@H]1C(=O)OC
InChIInChI=1S/C21H21NO7/c1-25-14-9-12-13(10-15(14)26-2)21(11-5-7-22-8-6-11)17(20(24)28-4)16(18(12)29-21)19(23)27-3/h5-10,16-18H,1-4H3/t16-,17+,18-,21+/m0/s1
InChIKeyGNKPURZFODUTQJ-TWFHAPMSSA-N
MW399.40 g/mol
LogP2.01
Rot. Bonds5

About dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (PubChem CID 101182871) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
PubChem CID101182871
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namedimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@](c3ccncc3)(c3cc(OC)c(OC)cc32)[C@H]1C(=O)OC
InChIInChI=1S/C21H21NO7/c1-25-14-9-12-13(10-15(14)26-2)21(11-5-7-22-8-6-11)17(20(24)28-4)16(18(12)29-21)19(23)27-3/h5-10,16-18H,1-4H3/t16-,17+,18-,21+/m0/s1
InChIKeyGNKPURZFODUTQJ-TWFHAPMSSA-N
XLogP2.01
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (CID 101182871) is dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is COC(=O)[C@@H]1[C@H]2O[C@](c3ccncc3)(c3cc(OC)c(OC)cc32)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The InChIKey is GNKPURZFODUTQJ-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H21NO7/c1-25-14-9-12-13(10-15(14)26-2)21(11-5-7-22-8-6-11)17(20(24)28-4)16(18(12)29-21)19(23)27-3/h5-10,16-18H,1-4H3/t16-,17+,18-,21+/m0/s1.
What are the key properties of dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is sourced from PubChem (CID 101182871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).