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

C35H31NO11 — CID 90805284

IUPAC(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(C(=O)On3c(O)ccc3O)ccc21
InChIInChI=1S/C35H31NO11/c1-33(2,3)31(41)43-19-8-11-23-25(16-19)45-26-17-20(44-32(42)34(4,5)6)9-12-24(26)35(23)22-10-7-18(15-21(22)30(40)46-35)29(39)47-36-27(37)13-14-28(36)38/h7-17,37-38H,1-6H3
InChIKeyLJKUCQQONYSOPV-UHFFFAOYSA-N
MW641.63 g/mol
LogP5.64
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (PubChem CID 90805284) has the molecular formula C35H31NO11 and a molecular weight of 641.63 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
PubChem CID90805284
Molecular FormulaC35H31NO11
Molecular Weight641.63 g/mol
Exact Mass641.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(C(=O)On3c(O)ccc3O)ccc21
InChIInChI=1S/C35H31NO11/c1-33(2,3)31(41)43-19-8-11-23-25(16-19)45-26-17-20(44-32(42)34(4,5)6)9-12-24(26)35(23)22-10-7-18(15-21(22)30(40)46-35)29(39)47-36-27(37)13-14-28(36)38/h7-17,37-38H,1-6H3
InChIKeyLJKUCQQONYSOPV-UHFFFAOYSA-N
XLogP5.64
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 55.64
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(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (CID 90805284) is (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(C(=O)On3c(O)ccc3O)ccc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The InChIKey is LJKUCQQONYSOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO11/c1-33(2,3)31(41)43-19-8-11-23-25(16-19)45-26-17-20(44-32(42)34(4,5)6)9-12-24(26)35(23)22-10-7-18(15-21(22)30(40)46-35)29(39)47-36-27(37)13-14-28(36)38/h7-17,37-38H,1-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate has a molecular weight of 641.63 g/mol, XLogP of 5.64, 4 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(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 90805284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).