(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

C25H15NO9 — CID 54233475

IUPAC(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H15NO9/c27-13-2-5-17-19(10-13)33-20-11-14(28)3-6-18(20)25(17)16-4-1-12(9-15(16)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-11,27-30H
InChIKeyQKXFMYXTZGRGFB-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.15
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (PubChem CID 54233475) has the molecular formula C25H15NO9 and a molecular weight of 473.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
PubChem CID54233475
Molecular FormulaC25H15NO9
Molecular Weight473.39 g/mol
Exact Mass473.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H15NO9/c27-13-2-5-17-19(10-13)33-20-11-14(28)3-6-18(20)25(17)16-4-1-12(9-15(16)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-11,27-30H
InChIKeyQKXFMYXTZGRGFB-UHFFFAOYSA-N
XLogP3.15
TPSA147.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 53658517
(2,5-Dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 54085727
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 90871271
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 91161206
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 123676732
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136597547
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136652753
(2,5-Dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate
CID 90968776
(2,5-Dihydroxypyrrol-1-yl) 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 91133434
[(2,5-Dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 123271591
(2,5-Dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
CID 136647694

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (CID 54233475) is (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is O=C(On1c(O)ccc1O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The InChIKey is QKXFMYXTZGRGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO9/c27-13-2-5-17-19(10-13)33-20-11-14(28)3-6-18(20)25(17)16-4-1-12(9-15(16)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-11,27-30H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 54233475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).