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

C27H24ClNO5 — CID 162657024

IUPAC(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC/C=C(\CCC)[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C27H24ClNO5/c1-3-9-15(10-4-2)22-20-21(26(33)29(25(20)32)19-14-8-7-13-18(19)28)27(34-22)23(30)16-11-5-6-12-17(16)24(27)31/h5-9,11-14,20-22H,3-4,10H2,1-2H3/b15-9+/t20-,21-,22-/m1/s1
InChIKeyJQLURWROKBHHTF-HGJUPAOVSA-N
MW477.94 g/mol
LogP4.80
Rot. Bonds5

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

(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162657024) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162657024
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC/C=C(\CCC)[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C27H24ClNO5/c1-3-9-15(10-4-2)22-20-21(26(33)29(25(20)32)19-14-8-7-13-18(19)28)27(34-22)23(30)16-11-5-6-12-17(16)24(27)31/h5-9,11-14,20-22H,3-4,10H2,1-2H3/b15-9+/t20-,21-,22-/m1/s1
InChIKeyJQLURWROKBHHTF-HGJUPAOVSA-N
XLogP4.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162649900
(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99734854
(1S,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162665975
(1S,3aR,6aR)-5-(2-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7104494
(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11946920
ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate
CID 7122320
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98109186
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110667
1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3122697
(1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110670
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98399010
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123058

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162657024) is (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[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,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC/C=C(\CCC)[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is JQLURWROKBHHTF-HGJUPAOVSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-3-9-15(10-4-2)22-20-21(26(33)29(25(20)32)19-14-8-7-13-18(19)28)27(34-22)23(30)16-11-5-6-12-17(16)24(27)31/h5-9,11-14,20-22H,3-4,10H2,1-2H3/b15-9+/t20-,21-,22-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 477.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 162657024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).