(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone

C16H18O2 — CID 177437008

IUPAC(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1/C[C@@H]2CCCC[C@H]2O1)c1ccccc1
InChIInChI=1S/C16H18O2/c17-15(12-6-2-1-3-7-12)11-14-10-13-8-4-5-9-16(13)18-14/h1-3,6-7,11,13,16H,4-5,8-10H2/b14-11-/t13-,16+/m0/s1
InChIKeyWYOFYBYHKZRFFR-FRSMIGLYSA-N
MW242.32 g/mol
LogP3.73
Rot. Bonds2

About (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone

(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone (PubChem CID 177437008) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
PubChem CID177437008
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1/C[C@@H]2CCCC[C@H]2O1)c1ccccc1
InChIInChI=1S/C16H18O2/c17-15(12-6-2-1-3-7-12)11-14-10-13-8-4-5-9-16(13)18-14/h1-3,6-7,11,13,16H,4-5,8-10H2/b14-11-/t13-,16+/m0/s1
InChIKeyWYOFYBYHKZRFFR-FRSMIGLYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 14956068
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
CID 59995843
(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
(E)-3-cyclohexyloxy-1-phenylprop-2-en-1-one
CID 102524149
[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone
CID 125473675
[(2S,3S)-3-cyclohexyloxiran-2-yl]-phenylmethanone
CID 10242955
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
CID 131860529
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one
CID 10333493

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone?
The IUPAC name of (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone (CID 177437008) is (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone.
What is the SMILES notation for (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone?
The canonical SMILES for (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone is O=C(/C=C1/C[C@@H]2CCCC[C@H]2O1)c1ccccc1.
What is the InChIKey of (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone?
The InChIKey is WYOFYBYHKZRFFR-FRSMIGLYSA-N. The full InChI is InChI=1S/C16H18O2/c17-15(12-6-2-1-3-7-12)11-14-10-13-8-4-5-9-16(13)18-14/h1-3,6-7,11,13,16H,4-5,8-10H2/b14-11-/t13-,16+/m0/s1.
What are the key properties of (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone?
(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone has a molecular weight of 242.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone is sourced from PubChem (CID 177437008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).