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

C19H16O8 — CID 71452582

IUPACmethyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(O)c1ccc(O)cc1
InChIInChI=1S/C19H16O8/c1-27-17(24)19(26)14(10-2-6-12(20)7-3-10)15(22)16(23)18(19,25)11-4-8-13(21)9-5-11/h2-9,20-22,25-26H,1H3/t18-,19-/m1/s1
InChIKeyIRFBODXJISNYDS-RTBURBONSA-N
MW372.33 g/mol
LogP0.74
Rot. Bonds3

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

methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 71452582) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID71452582
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Namemethyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(O)c1ccc(O)cc1
InChIInChI=1S/C19H16O8/c1-27-17(24)19(26)14(10-2-6-12(20)7-3-10)15(22)16(23)18(19,25)11-4-8-13(21)9-5-11/h2-9,20-22,25-26H,1H3/t18-,19-/m1/s1
InChIKeyIRFBODXJISNYDS-RTBURBONSA-N
XLogP0.74
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate (CID 71452582) is methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(O)c1ccc(O)cc1.
What is the InChIKey of methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is IRFBODXJISNYDS-RTBURBONSA-N. The full InChI is InChI=1S/C19H16O8/c1-27-17(24)19(26)14(10-2-6-12(20)7-3-10)15(22)16(23)18(19,25)11-4-8-13(21)9-5-11/h2-9,20-22,25-26H,1H3/t18-,19-/m1/s1.
What are the key properties of methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 71452582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).