(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one

C23H24O3 — CID 11772421

IUPAC(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one
SMILESCCCC[C@H]1C/C(=C(/O)c2ccccc2)C(=O)[C@@H]2Oc3ccccc3[C@H]12
InChIInChI=1S/C23H24O3/c1-2-3-9-16-14-18(21(24)15-10-5-4-6-11-15)22(25)23-20(16)17-12-7-8-13-19(17)26-23/h4-8,10-13,16,20,23-24H,2-3,9,14H2,1H3/b21-18-/t16-,20-,23+/m0/s1
InChIKeySALGEIJHGPONHK-IDNOVGEMSA-N
MW348.44 g/mol
LogP5.28
Rot. Bonds4

About (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one

(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one (PubChem CID 11772421) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one.

Molecular Properties

Compound Name(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one
PubChem CID11772421
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Name(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one
SMILESCCCC[C@H]1C/C(=C(/O)c2ccccc2)C(=O)[C@@H]2Oc3ccccc3[C@H]12
InChIInChI=1S/C23H24O3/c1-2-3-9-16-14-18(21(24)15-10-5-4-6-11-15)22(25)23-20(16)17-12-7-8-13-19(17)26-23/h4-8,10-13,16,20,23-24H,2-3,9,14H2,1H3/b21-18-/t16-,20-,23+/m0/s1
InChIKeySALGEIJHGPONHK-IDNOVGEMSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one
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1-methyl-2a,7b-dihydro-1H-cyclobuta[b][1]benzofuran-2-one
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(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
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(4R)-3-amino-4-butyl-2-phenylcyclobut-2-en-1-one
CID 76764195
(4Z)-5-(2-chlorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5344636
3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 67000850
(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781
3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 139228555
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 44864534
2-methyl-3-pentyl-3,4-dihydro-2H-naphthalen-1-one
CID 161415157

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one?
The IUPAC name of (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one (CID 11772421) is (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one.
What is the SMILES notation for (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one?
The canonical SMILES for (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one is CCCC[C@H]1C/C(=C(/O)c2ccccc2)C(=O)[C@@H]2Oc3ccccc3[C@H]12.
What is the InChIKey of (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one?
The InChIKey is SALGEIJHGPONHK-IDNOVGEMSA-N. The full InChI is InChI=1S/C23H24O3/c1-2-3-9-16-14-18(21(24)15-10-5-4-6-11-15)22(25)23-20(16)17-12-7-8-13-19(17)26-23/h4-8,10-13,16,20,23-24H,2-3,9,14H2,1H3/b21-18-/t16-,20-,23+/m0/s1.
What are the key properties of (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one?
(1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one has a molecular weight of 348.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4aR,9bS)-1-butyl-3-[hydroxy(phenyl)methylidene]-1,2,4a,9b-tetrahydrodibenzofuran-4-one is sourced from PubChem (CID 11772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).