(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one

C17H18O2 — CID 5469352

IUPAC(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one
SMILESC/C=C1\CC2C(=O)CCC2C2c3ccccc3OC12
InChIInChI=1S/C17H18O2/c1-2-10-9-13-11(7-8-14(13)18)16-12-5-3-4-6-15(12)19-17(10)16/h2-6,11,13,16-17H,7-9H2,1H3/b10-2+
InChIKeyYXLYWUVAEIQGLX-WTDSWWLTSA-N
MW254.33 g/mol
LogP3.48
Rot. Bonds

About (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one

(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one (PubChem CID 5469352) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one.

Molecular Properties

Compound Name(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one
PubChem CID5469352
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one
SMILESC/C=C1\CC2C(=O)CCC2C2c3ccccc3OC12
InChIInChI=1S/C17H18O2/c1-2-10-9-13-11(7-8-14(13)18)16-12-5-3-4-6-15(12)19-17(10)16/h2-6,11,13,16-17H,7-9H2,1H3/b10-2+
InChIKeyYXLYWUVAEIQGLX-WTDSWWLTSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one?
The IUPAC name of (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one (CID 5469352) is (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one.
What is the SMILES notation for (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one?
The canonical SMILES for (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one is C/C=C1\CC2C(=O)CCC2C2c3ccccc3OC12.
What is the InChIKey of (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one?
The InChIKey is YXLYWUVAEIQGLX-WTDSWWLTSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-10-9-13-11(7-8-14(13)18)16-12-5-3-4-6-15(12)19-17(10)16/h2-6,11,13,16-17H,7-9H2,1H3/b10-2+.
What are the key properties of (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one?
(5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one has a molecular weight of 254.33 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-2,3a,4,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzofuran-3-one is sourced from PubChem (CID 5469352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).