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

C22H24O7 — CID 134837435

IUPACdimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(OC)c2ccc(O)c(OC)c2C(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H24O7/c1-26-19-13-10-11-14(23)20(27-2)16(13)15(12-8-6-5-7-9-12)17(21(24)28-3)18(19)22(25)29-4/h5-11,15,17-19,23H,1-4H3/t15?,17-,18+,19?/m0/s1
InChIKeyIFRSLJGOZOXEQP-PZZKWDHKSA-N
MW400.43 g/mol
LogP2.81
Rot. Bonds5

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

dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (PubChem CID 134837435) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
PubChem CID134837435
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Namedimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(OC)c2ccc(O)c(OC)c2C(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H24O7/c1-26-19-13-10-11-14(23)20(27-2)16(13)15(12-8-6-5-7-9-12)17(21(24)28-3)18(19)22(25)29-4/h5-11,15,17-19,23H,1-4H3/t15?,17-,18+,19?/m0/s1
InChIKeyIFRSLJGOZOXEQP-PZZKWDHKSA-N
XLogP2.81
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (CID 134837435) is dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is COC(=O)[C@H]1C(OC)c2ccc(O)c(OC)c2C(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The InChIKey is IFRSLJGOZOXEQP-PZZKWDHKSA-N. The full InChI is InChI=1S/C22H24O7/c1-26-19-13-10-11-14(23)20(27-2)16(13)15(12-8-6-5-7-9-12)17(21(24)28-3)18(19)22(25)29-4/h5-11,15,17-19,23H,1-4H3/t15?,17-,18+,19?/m0/s1.
What are the key properties of dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-6-hydroxy-1,5-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 134837435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).