(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

C23H32O4 — CID 118406301

IUPAC(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
SMILESC=C1O[C@H](O/C=C2\C(=O)O[C@]3(C)CCC4C(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+/m0/s1
InChIKeyNNACZKVIJGLFGM-QKLVKNLASA-N
MW372.51 g/mol
LogP5.26
Rot. Bonds2

About (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

(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 (PubChem CID 118406301) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118406301
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(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
SMILESC=C1O[C@H](O/C=C2\C(=O)O[C@]3(C)CCC4C(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+/m0/s1
InChIKeyNNACZKVIJGLFGM-QKLVKNLASA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1O[C@H](O/C=C2\C(=O)O[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)[C@@H]23)C=C1C.
What is the InChIKey of (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?
The InChIKey is NNACZKVIJGLFGM-QKLVKNLASA-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+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118406301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).