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

C30H23NO10 — CID 142095100

IUPAC(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCOc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C30H23NO10/c1-15(2)27(34)38-18-6-9-21-24(14-18)39-23-13-17(37-3)5-8-20(23)30(21)22-12-16(4-7-19(22)29(36)40-30)28(35)41-31-25(32)10-11-26(31)33/h4-9,12-15H,10-11H2,1-3H3
InChIKeyQRPOFACCLJMISZ-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.05
Rot. Bonds5

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

(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 142095100) has the molecular formula C30H23NO10 and a molecular weight of 557.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID142095100
Molecular FormulaC30H23NO10
Molecular Weight557.51 g/mol
Exact Mass557.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCOc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C30H23NO10/c1-15(2)27(34)38-18-6-9-21-24(14-18)39-23-13-17(37-3)5-8-20(23)30(21)22-12-16(4-7-19(22)29(36)40-30)28(35)41-31-25(32)10-11-26(31)33/h4-9,12-15H,10-11H2,1-3H3
InChIKeyQRPOFACCLJMISZ-UHFFFAOYSA-N
XLogP4.05
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethyl]-6'-(2-methylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-methylpropanoate
CID 142095172
(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 58899073
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
(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
(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
CID 138492619
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate
CID 164741852
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118336632
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 142095100) is (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is COc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is QRPOFACCLJMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO10/c1-15(2)27(34)38-18-6-9-21-24(14-18)39-23-13-17(37-3)5-8-20(23)30(21)22-12-16(4-7-19(22)29(36)40-30)28(35)41-31-25(32)10-11-26(31)33/h4-9,12-15H,10-11H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 557.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 142095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).