(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one

C18H14O3 — CID 177404495

IUPAC(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one
SMILESO=C1/C(=C(/O)c2ccccc2)C[C@@H]2c3ccccc3O[C@H]12
InChIInChI=1S/C18H14O3/c19-16(11-6-2-1-3-7-11)14-10-13-12-8-4-5-9-15(12)21-18(13)17(14)20/h1-9,13,18-19H,10H2/b16-14+/t13-,18+/m1/s1
InChIKeyTZDJWYSTEUUJJQ-QOPIQBEESA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds1

About (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one

(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one (PubChem CID 177404495) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one.

Molecular Properties

Compound Name(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one
PubChem CID177404495
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one
SMILESO=C1/C(=C(/O)c2ccccc2)C[C@@H]2c3ccccc3O[C@H]12
InChIInChI=1S/C18H14O3/c19-16(11-6-2-1-3-7-11)14-10-13-12-8-4-5-9-15(12)21-18(13)17(14)20/h1-9,13,18-19H,10H2/b16-14+/t13-,18+/m1/s1
InChIKeyTZDJWYSTEUUJJQ-QOPIQBEESA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one?
The IUPAC name of (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one (CID 177404495) is (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one.
What is the SMILES notation for (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one?
The canonical SMILES for (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one is O=C1/C(=C(/O)c2ccccc2)C[C@@H]2c3ccccc3O[C@H]12.
What is the InChIKey of (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one?
The InChIKey is TZDJWYSTEUUJJQ-QOPIQBEESA-N. The full InChI is InChI=1S/C18H14O3/c19-16(11-6-2-1-3-7-11)14-10-13-12-8-4-5-9-15(12)21-18(13)17(14)20/h1-9,13,18-19H,10H2/b16-14+/t13-,18+/m1/s1.
What are the key properties of (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one?
(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one has a molecular weight of 278.31 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one is sourced from PubChem (CID 177404495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).