(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

C34H31NO11 — CID 173479360

IUPAC(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
SMILESCC=C1/C(=C\C=C\C(=O)ON2C(=O)CCC2=O)C(=O)OC12c1ccc(OC(=O)C(C)C)cc1Oc1cc(OC(=O)C(C)C)ccc12
InChIInChI=1S/C34H31NO11/c1-6-23-22(8-7-9-30(38)46-35-28(36)14-15-29(35)37)33(41)45-34(23)24-12-10-20(42-31(39)18(2)3)16-26(24)44-27-17-21(11-13-25(27)34)43-32(40)19(4)5/h6-13,16-19H,14-15H2,1-5H3/b9-7+,22-8+,23-6?
InChIKeyLTBPDMINSHKZML-VGWAOYTKSA-N
MW629.62 g/mol
LogP4.75
Rot. Bonds7

About (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

(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 (PubChem CID 173479360) has the molecular formula C34H31NO11 and a molecular weight of 629.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173479360
Molecular FormulaC34H31NO11
Molecular Weight629.62 g/mol
Exact Mass629.19
IUPAC Name(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
SMILESCC=C1/C(=C\C=C\C(=O)ON2C(=O)CCC2=O)C(=O)OC12c1ccc(OC(=O)C(C)C)cc1Oc1cc(OC(=O)C(C)C)ccc12
InChIInChI=1S/C34H31NO11/c1-6-23-22(8-7-9-30(38)46-35-28(36)14-15-29(35)37)33(41)45-34(23)24-12-10-20(42-31(39)18(2)3)16-26(24)44-27-17-21(11-13-25(27)34)43-32(40)19(4)5/h6-13,16-19H,14-15H2,1-5H3/b9-7+,22-8+,23-6?
InChIKeyLTBPDMINSHKZML-VGWAOYTKSA-N
XLogP4.75
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C1/C(=C\C=C\C(=O)ON2C(=O)CCC2=O)C(=O)OC12c1ccc(OC(=O)C(C)C)cc1Oc1cc(OC(=O)C(C)C)ccc12.
What is the InChIKey of (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?
The InChIKey is LTBPDMINSHKZML-VGWAOYTKSA-N. The full InChI is InChI=1S/C34H31NO11/c1-6-23-22(8-7-9-30(38)46-35-28(36)14-15-29(35)37)33(41)45-34(23)24-12-10-20(42-31(39)18(2)3)16-26(24)44-27-17-21(11-13-25(27)34)43-32(40)19(4)5/h6-13,16-19H,14-15H2,1-5H3/b9-7+,22-8+,23-6?.
What are the key properties of (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?
(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 has a molecular weight of 629.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173479360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).