dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

C24H28O9 — CID 10389517

IUPACdimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2OC)c2c(ccc(O)c2OC)[C@@H]1OC
InChIInChI=1S/C24H28O9/c1-28-12-7-8-13(16(11-12)29-2)17-18-14(9-10-15(25)22(18)31-4)21(30-3)20(24(27)33-6)19(17)23(26)32-5/h7-11,17,19-21,25H,1-6H3/t17-,19+,20-,21+/m1/s1
InChIKeyCHQORHMVXAMYIT-PMXSJFBMSA-N
MW460.48 g/mol
LogP2.83
Rot. Bonds7

About dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (PubChem CID 10389517) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
PubChem CID10389517
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Namedimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2OC)c2c(ccc(O)c2OC)[C@@H]1OC
InChIInChI=1S/C24H28O9/c1-28-12-7-8-13(16(11-12)29-2)17-18-14(9-10-15(25)22(18)31-4)21(30-3)20(24(27)33-6)19(17)23(26)32-5/h7-11,17,19-21,25H,1-6H3/t17-,19+,20-,21+/m1/s1
InChIKeyCHQORHMVXAMYIT-PMXSJFBMSA-N
XLogP2.83
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (CID 10389517) is dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2OC)c2c(ccc(O)c2OC)[C@@H]1OC.
What is the InChIKey of dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The InChIKey is CHQORHMVXAMYIT-PMXSJFBMSA-N. The full InChI is InChI=1S/C24H28O9/c1-28-12-7-8-13(16(11-12)29-2)17-18-14(9-10-15(25)22(18)31-4)21(30-3)20(24(27)33-6)19(17)23(26)32-5/h7-11,17,19-21,25H,1-6H3/t17-,19+,20-,21+/m1/s1.
What are the key properties of dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4R)-4-(2,4-dimethoxyphenyl)-6-hydroxy-1,5-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10389517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).