methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C23H24O9 — CID 163056540

IUPACmethyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c([C@@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C23H24O9/c1-22(2,30)19(27)15-10-12(4-9-16(15)25)11-23(21(29)31-3)17(18(26)20(28)32-23)13-5-7-14(24)8-6-13/h4-10,19,24-27,30H,11H2,1-3H3/t19-,23-/m1/s1
InChIKeyPEFUSUFKYABUBE-AUSIDOKSSA-N
MW444.44 g/mol
LogP1.88
Rot. Bonds6

About methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 163056540) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID163056540
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Namemethyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c([C@@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C23H24O9/c1-22(2,30)19(27)15-10-12(4-9-16(15)25)11-23(21(29)31-3)17(18(26)20(28)32-23)13-5-7-14(24)8-6-13/h4-10,19,24-27,30H,11H2,1-3H3/t19-,23-/m1/s1
InChIKeyPEFUSUFKYABUBE-AUSIDOKSSA-N
XLogP1.88
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 163056540) is methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c([C@@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is PEFUSUFKYABUBE-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H24O9/c1-22(2,30)19(27)15-10-12(4-9-16(15)25)11-23(21(29)31-3)17(18(26)20(28)32-23)13-5-7-14(24)8-6-13/h4-10,19,24-27,30H,11H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 163056540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).