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

C33H27NO11 — CID 90967862

IUPAC(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)On3c(O)ccc3O)cc21
InChIInChI=1S/C33H27NO11/c1-16(2)29(37)41-19-6-9-22-25(14-19)43-26-15-20(42-30(38)17(3)4)7-10-23(26)33(22)24-13-18(5-8-21(24)32(40)44-33)31(39)45-34-27(35)11-12-28(34)36/h5-17,35-36H,1-4H3
InChIKeyVIBULUKQFBTYEV-UHFFFAOYSA-N
MW613.58 g/mol
LogP4.86
Rot. Bonds6

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

(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 90967862) has the molecular formula C33H27NO11 and a molecular weight of 613.58 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID90967862
Molecular FormulaC33H27NO11
Molecular Weight613.58 g/mol
Exact Mass613.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)On3c(O)ccc3O)cc21
InChIInChI=1S/C33H27NO11/c1-16(2)29(37)41-19-6-9-22-25(14-19)43-26-15-20(42-30(38)17(3)4)7-10-23(26)33(22)24-13-18(5-8-21(24)32(40)44-33)31(39)45-34-27(35)11-12-28(34)36/h5-17,35-36H,1-4H3
InChIKeyVIBULUKQFBTYEV-UHFFFAOYSA-N
XLogP4.86
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 90967862) is (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is CC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)On3c(O)ccc3O)cc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is VIBULUKQFBTYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO11/c1-16(2)29(37)41-19-6-9-22-25(14-19)43-26-15-20(42-30(38)17(3)4)7-10-23(26)33(22)24-13-18(5-8-21(24)32(40)44-33)31(39)45-34-27(35)11-12-28(34)36/h5-17,35-36H,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 613.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 90967862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).