dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate

C23H22O9 — CID 10527165

IUPACdimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2O[C@@](c3ccc(OC)c(OC)c3)(c3cc4c(cc32)OCO4)[C@H]1C(=O)OC
InChIInChI=1S/C23H22O9/c1-26-14-6-5-11(7-15(14)27-2)23-13-9-17-16(30-10-31-17)8-12(13)20(32-23)18(21(24)28-3)19(23)22(25)29-4/h5-9,18-20H,10H2,1-4H3/t18-,19-,20-,23+/m1/s1
InChIKeyGDXJOMYLUHZYAY-URFJDIBFSA-N
MW442.42 g/mol
LogP2.34
Rot. Bonds5

About dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate

dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate (PubChem CID 10527165) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
PubChem CID10527165
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Namedimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2O[C@@](c3ccc(OC)c(OC)c3)(c3cc4c(cc32)OCO4)[C@H]1C(=O)OC
InChIInChI=1S/C23H22O9/c1-26-14-6-5-11(7-15(14)27-2)23-13-9-17-16(30-10-31-17)8-12(13)20(32-23)18(21(24)28-3)19(23)22(25)29-4/h5-9,18-20H,10H2,1-4H3/t18-,19-,20-,23+/m1/s1
InChIKeyGDXJOMYLUHZYAY-URFJDIBFSA-N
XLogP2.34
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The IUPAC name of dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate (CID 10527165) is dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate is COC(=O)[C@H]1[C@@H]2O[C@@](c3ccc(OC)c(OC)c3)(c3cc4c(cc32)OCO4)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The InChIKey is GDXJOMYLUHZYAY-URFJDIBFSA-N. The full InChI is InChI=1S/C23H22O9/c1-26-14-6-5-11(7-15(14)27-2)23-13-9-17-16(30-10-31-17)8-12(13)20(32-23)18(21(24)28-3)19(23)22(25)29-4/h5-9,18-20H,10H2,1-4H3/t18-,19-,20-,23+/m1/s1.
What are the key properties of dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate has a molecular weight of 442.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate is sourced from PubChem (CID 10527165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).