(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one

C23H32O4 — CID 118406298

IUPAC(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
SMILESC=C1OC(O/C=C2/C(=O)O[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]23)C=C1C
InChIInChI=1S/C23H32O4/c1-14-12-18(26-15(14)2)25-13-16-19-22(5)10-7-9-21(3,4)17(22)8-11-23(19,6)27-20(16)24/h12-13,17-19H,2,7-11H2,1,3-6H3/b16-13+/t17-,18?,19+,22-,23+/m1/s1
InChIKeyNNACZKVIJGLFGM-RBVKHYTOSA-N
MW372.51 g/mol
LogP5.26
Rot. Bonds2

About (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one

(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one (PubChem CID 118406298) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
PubChem CID118406298
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
SMILESC=C1OC(O/C=C2/C(=O)O[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]23)C=C1C
InChIInChI=1S/C23H32O4/c1-14-12-18(26-15(14)2)25-13-16-19-22(5)10-7-9-21(3,4)17(22)8-11-23(19,6)27-20(16)24/h12-13,17-19H,2,7-11H2,1,3-6H3/b16-13+/t17-,18?,19+,22-,23+/m1/s1
InChIKeyNNACZKVIJGLFGM-RBVKHYTOSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

(1Z,3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1-[[(2S)-4-methyl-5-methylidene-2H-furan-2-yl]oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
CID 118406301
(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran
CID 157170583
(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one
CID 163663088
2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
CID 123929655
[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
CID 15887259
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,11,12a-octahydrobenzo[a]xanthene-9,10-dione
CID 91935540
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one
CID 135285176
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924

Frequently Asked Questions

What is the IUPAC name of (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one (CID 118406298) is (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one is C=C1OC(O/C=C2/C(=O)O[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]23)C=C1C.
What is the InChIKey of (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one?
The InChIKey is NNACZKVIJGLFGM-RBVKHYTOSA-N. The full InChI is InChI=1S/C23H32O4/c1-14-12-18(26-15(14)2)25-13-16-19-22(5)10-7-9-21(3,4)17(22)8-11-23(19,6)27-20(16)24/h12-13,17-19H,2,7-11H2,1,3-6H3/b16-13+/t17-,18?,19+,22-,23+/m1/s1.
What are the key properties of (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one?
(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one has a molecular weight of 372.51 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 118406298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).