(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H16ClNO7 — CID 12995841

IUPAC(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H16ClNO7/c28-14-7-5-13(6-8-14)22-20-21(27(36-22)23(30)16-3-1-2-4-17(16)24(27)31)26(33)29(25(20)32)15-9-10-18-19(11-15)35-12-34-18/h1-11,20-22H,12H2/t20-,21-,22+/m1/s1
InChIKeyKEMGLYBNPSPUKG-VSKRKVRLSA-N
MW501.88 g/mol
LogP3.76
Rot. Bonds2

About (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 12995841) has the molecular formula C27H16ClNO7 and a molecular weight of 501.88 g/mol. Its IUPAC name is (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID12995841
Molecular FormulaC27H16ClNO7
Molecular Weight501.88 g/mol
Exact Mass501.06
IUPAC Name(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H16ClNO7/c28-14-7-5-13(6-8-14)22-20-21(27(36-22)23(30)16-3-1-2-4-17(16)24(27)31)26(33)29(25(20)32)15-9-10-18-19(11-15)35-12-34-18/h1-11,20-22H,12H2/t20-,21-,22+/m1/s1
InChIKeyKEMGLYBNPSPUKG-VSKRKVRLSA-N
XLogP3.76
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 12995841) is (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is KEMGLYBNPSPUKG-VSKRKVRLSA-N. The full InChI is InChI=1S/C27H16ClNO7/c28-14-7-5-13(6-8-14)22-20-21(27(36-22)23(30)16-3-1-2-4-17(16)24(27)31)26(33)29(25(20)32)15-9-10-18-19(11-15)35-12-34-18/h1-11,20-22H,12H2/t20-,21-,22+/m1/s1.
What are the key properties of (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 501.88 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 12995841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).