(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H18ClNO5 — CID 98170872

IUPAC(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H18ClNO5/c28-17-12-10-15(11-13-17)14-29-25(32)20-21(26(29)33)27(34-22(20)16-6-2-1-3-7-16)23(30)18-8-4-5-9-19(18)24(27)31/h1-13,20-22H,14H2/t20-,21+,22+/m0/s1
InChIKeyFIXHWEQSHJQUDC-BHDDXSALSA-N
MW471.90 g/mol
LogP4.03
Rot. Bonds3

About (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98170872) has the molecular formula C27H18ClNO5 and a molecular weight of 471.90 g/mol. Its IUPAC name is (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98170872
Molecular FormulaC27H18ClNO5
Molecular Weight471.90 g/mol
Exact Mass471.09
IUPAC Name(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H18ClNO5/c28-17-12-10-15(11-13-17)14-29-25(32)20-21(26(29)33)27(34-22(20)16-6-2-1-3-7-16)23(30)18-8-4-5-9-19(18)24(27)31/h1-13,20-22H,14H2/t20-,21+,22+/m0/s1
InChIKeyFIXHWEQSHJQUDC-BHDDXSALSA-N
XLogP4.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98128335
(1R,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27870835
(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6555579
(1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1151200
(1R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724020
(1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98258994
(1R,3aR,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51400759
(1S,3aR,6aR)-5-(3,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123076
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035
(1S,3aR,6aR)-5-(2,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7088439

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98170872) is (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[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](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is FIXHWEQSHJQUDC-BHDDXSALSA-N. The full InChI is InChI=1S/C27H18ClNO5/c28-17-12-10-15(11-13-17)14-29-25(32)20-21(26(29)33)27(34-22(20)16-6-2-1-3-7-16)23(30)18-8-4-5-9-19(18)24(27)31/h1-13,20-22H,14H2/t20-,21+,22+/m0/s1.
What are the key properties of (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 471.90 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).