methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate

C20H18O8 — CID 71459811

IUPACmethyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(OC)c1ccc(O)cc1
InChIInChI=1S/C20H18O8/c1-27-18(25)19(26)15(11-3-7-13(21)8-4-11)16(23)17(24)20(19,28-2)12-5-9-14(22)10-6-12/h3-10,21-23,26H,1-2H3/t19-,20-/m1/s1
InChIKeyZGRDFECVAARAPE-WOJBJXKFSA-N
MW386.36 g/mol
LogP1.40
Rot. Bonds4

About methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate

methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 71459811) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID71459811
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Namemethyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(OC)c1ccc(O)cc1
InChIInChI=1S/C20H18O8/c1-27-18(25)19(26)15(11-3-7-13(21)8-4-11)16(23)17(24)20(19,28-2)12-5-9-14(22)10-6-12/h3-10,21-23,26H,1-2H3/t19-,20-/m1/s1
InChIKeyZGRDFECVAARAPE-WOJBJXKFSA-N
XLogP1.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate (CID 71459811) is methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(OC)c1ccc(O)cc1.
What is the InChIKey of methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is ZGRDFECVAARAPE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H18O8/c1-27-18(25)19(26)15(11-3-7-13(21)8-4-11)16(23)17(24)20(19,28-2)12-5-9-14(22)10-6-12/h3-10,21-23,26H,1-2H3/t19-,20-/m1/s1.
What are the key properties of methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 71459811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).