(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H25NO2 — CID 57330536

IUPAC(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)/C(=C\c4ccccc4N)[C@H]3C[C@@H]12
InChIInChI=1S/C21H25NO2/c1-13-6-5-9-21(2)12-19-15(11-17(13)21)16(20(23)24-19)10-14-7-3-4-8-18(14)22/h3-4,7-8,10,15,17,19H,1,5-6,9,11-12,22H2,2H3/b16-10-/t15-,17+,19-,21-/m1/s1
InChIKeyLEFUTEJJWHNXCQ-GDSXLQTHSA-N
MW323.44 g/mol
LogP4.35
Rot. Bonds1

About (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 57330536) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID57330536
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)/C(=C\c4ccccc4N)[C@H]3C[C@@H]12
InChIInChI=1S/C21H25NO2/c1-13-6-5-9-21(2)12-19-15(11-17(13)21)16(20(23)24-19)10-14-7-3-4-8-18(14)22/h3-4,7-8,10,15,17,19H,1,5-6,9,11-12,22H2,2H3/b16-10-/t15-,17+,19-,21-/m1/s1
InChIKeyLEFUTEJJWHNXCQ-GDSXLQTHSA-N
XLogP4.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(2'R,3aR,4aS,8aR,9aR)-2',8a-dimethyl-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 11108081
(3R,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067684
(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067685
(3S,3aS,4aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163082897
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3799674
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium
CID 7069401
(3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124837732
(3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876840
(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068388

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 57330536) is (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)/C(=C\c4ccccc4N)[C@H]3C[C@@H]12.
What is the InChIKey of (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is LEFUTEJJWHNXCQ-GDSXLQTHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-13-6-5-9-21(2)12-19-15(11-17(13)21)16(20(23)24-19)10-14-7-3-4-8-18(14)22/h3-4,7-8,10,15,17,19H,1,5-6,9,11-12,22H2,2H3/b16-10-/t15-,17+,19-,21-/m1/s1.
What are the key properties of (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 323.44 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 57330536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).