ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate

C29H20ClNO7 — CID 100831570

IUPACethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)OC(=O)[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H20ClNO7/c1-2-37-26(34)16-9-13-18(14-10-16)31-23(15-7-11-17(30)12-8-15)21-22(28(36)38-27(21)35)29(31)24(32)19-5-3-4-6-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyQLWOWCRPVGTMTE-DNVJHFABSA-N
MW529.93 g/mol
LogP4.21
Rot. Bonds4

About ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate

ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate (PubChem CID 100831570) has the molecular formula C29H20ClNO7 and a molecular weight of 529.93 g/mol. Its IUPAC name is ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate
PubChem CID100831570
Molecular FormulaC29H20ClNO7
Molecular Weight529.93 g/mol
Exact Mass529.09
IUPAC Nameethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)OC(=O)[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H20ClNO7/c1-2-37-26(34)16-9-13-18(14-10-16)31-23(15-7-11-17(30)12-8-15)21-22(28(36)38-27(21)35)29(31)24(32)19-5-3-4-6-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyQLWOWCRPVGTMTE-DNVJHFABSA-N
XLogP4.21
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.93
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate?
The IUPAC name of ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate (CID 100831570) is ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate is CCOC(=O)c1ccc(N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)OC(=O)[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate?
The InChIKey is QLWOWCRPVGTMTE-DNVJHFABSA-N. The full InChI is InChI=1S/C29H20ClNO7/c1-2-37-26(34)16-9-13-18(14-10-16)31-23(15-7-11-17(30)12-8-15)21-22(28(36)38-27(21)35)29(31)24(32)19-5-3-4-6-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m1/s1.
What are the key properties of ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate?
ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate has a molecular weight of 529.93 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate is sourced from PubChem (CID 100831570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).