[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate

C33H29NO11 — CID 142095172

IUPAC[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C33H29NO11/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/h5-10,13-17,31,39H,11-12H2,1-4H3
InChIKeyQFVPSJHHEZFFCT-UHFFFAOYSA-N
MW615.59 g/mol
LogP4.45
Rot. Bonds7

About [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate

[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate (PubChem CID 142095172) has the molecular formula C33H29NO11 and a molecular weight of 615.59 g/mol. Its IUPAC name is [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate
PubChem CID142095172
Molecular FormulaC33H29NO11
Molecular Weight615.59 g/mol
Exact Mass615.17
IUPAC Name[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C33H29NO11/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/h5-10,13-17,31,39H,11-12H2,1-4H3
InChIKeyQFVPSJHHEZFFCT-UHFFFAOYSA-N
XLogP4.45
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 142095100
(2,5-dioxopyrrolidin-1-yl) (E,4E)-4-[4-ethylidene-3',6'-bis(2-methylpropanoyloxy)-2-oxospiro[oxolane-5,9'-xanthene]-3-ylidene]but-2-enoate
CID 173479360
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 58899073
tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735

Frequently Asked Questions

What is the IUPAC name of [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate?
The IUPAC name of [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate (CID 142095172) is [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate.
What is the SMILES notation for [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate?
The canonical SMILES for [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(O)ON3C(=O)CCC3=O)cc21.
What is the InChIKey of [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate?
The InChIKey is QFVPSJHHEZFFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO11/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/h5-10,13-17,31,39H,11-12H2,1-4H3.
What are the key properties of [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate?
[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate has a molecular weight of 615.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate is sourced from PubChem (CID 142095172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).