(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one

C15H14O3 — CID 139204724

IUPAC(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H14O3/c16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h1-8,13,15H,9-10H2/b7-4+,12-8+/t13-,15+/m0/s1
InChIKeyKEAZYXTUZLJFET-ONKJYXRPSA-N
MW242.27 g/mol
LogP2.34
Rot. Bonds2

About (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 139204724) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID139204724
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H14O3/c16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h1-8,13,15H,9-10H2/b7-4+,12-8+/t13-,15+/m0/s1
InChIKeyKEAZYXTUZLJFET-ONKJYXRPSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514647
(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138981662
(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one
CID 13293561
(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204727
(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204728
(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514725
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene
CID 142549099
(1S,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 155069008
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one;(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 157967133
(2S,4E)-4-benzylidene-2-methoxyoxepan-3-one
CID 173881942
(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 14922510
(1E)-7-methyl-4-(oxan-2-yloxy)-1-phenylocta-1,6-dien-3-one
CID 16007352

Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 139204724) is (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is KEAZYXTUZLJFET-ONKJYXRPSA-N. The full InChI is InChI=1S/C15H14O3/c16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h1-8,13,15H,9-10H2/b7-4+,12-8+/t13-,15+/m0/s1.
What are the key properties of (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 242.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 139204724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).