5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate

C26H25NO8 — CID 139204865

IUPAC5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@](CC(=O)OC)(C(=O)OC)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO8/c1-4-35-23(31)20-19(15-10-6-5-7-11-15)26(21(29)16-12-8-9-13-17(16)22(26)30)25(27-20,24(32)34-3)14-18(28)33-2/h5-13,19-20,27H,4,14H2,1-3H3/t19-,20+,25-/m1/s1
InChIKeyWXVZAGHICBFAML-OHUGHZGNSA-N
MW479.49 g/mol
LogP1.85
Rot. Bonds6

About 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate

5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate (PubChem CID 139204865) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate
PubChem CID139204865
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@](CC(=O)OC)(C(=O)OC)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO8/c1-4-35-23(31)20-19(15-10-6-5-7-11-15)26(21(29)16-12-8-9-13-17(16)22(26)30)25(27-20,24(32)34-3)14-18(28)33-2/h5-13,19-20,27H,4,14H2,1-3H3/t19-,20+,25-/m1/s1
InChIKeyWXVZAGHICBFAML-OHUGHZGNSA-N
XLogP1.85
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate?
The IUPAC name of 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate (CID 139204865) is 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate.
What is the SMILES notation for 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate?
The canonical SMILES for 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate is CCOC(=O)[C@H]1N[C@](CC(=O)OC)(C(=O)OC)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1.
What is the InChIKey of 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate?
The InChIKey is WXVZAGHICBFAML-OHUGHZGNSA-N. The full InChI is InChI=1S/C26H25NO8/c1-4-35-23(31)20-19(15-10-6-5-7-11-15)26(21(29)16-12-8-9-13-17(16)22(26)30)25(27-20,24(32)34-3)14-18(28)33-2/h5-13,19-20,27H,4,14H2,1-3H3/t19-,20+,25-/m1/s1.
What are the key properties of 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate?
5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate has a molecular weight of 479.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate is sourced from PubChem (CID 139204865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).