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

C60H56O12 — CID 139204723

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.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/4C15H14O3/c4*16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h4*1-8,13,15H,9-10H2/b4*7-4+,12-8+/t4*13-,15+/m0000/s1
InChIKeyFPCAVGSKDPGLIC-OKZJQUFBSA-N
MW969.10 g/mol
LogP9.36
Rot. Bonds8

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 139204723) has the molecular formula C60H56O12 and a molecular weight of 969.10 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 CID139204723
Molecular FormulaC60H56O12
Molecular Weight969.10 g/mol
Exact Mass968.38
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.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/4C15H14O3/c4*16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h4*1-8,13,15H,9-10H2/b4*7-4+,12-8+/t4*13-,15+/m0000/s1
InChIKeyFPCAVGSKDPGLIC-OKZJQUFBSA-N
XLogP9.36
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.10
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 139204729
2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204725
(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
5-cinnamylidene-2-phenyl-1,3-dioxane-4,6-dione
CID 738080
(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1488668
2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 2760402
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one
CID 173138754
(3E)-3-[(E)-3-phenylprop-2-enylidene]-1,4-dihydroquinolin-2-one
CID 130185154

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 139204723) 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.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/C=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.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 FPCAVGSKDPGLIC-OKZJQUFBSA-N. The full InChI is InChI=1S/4C15H14O3/c4*16-14-12(9-13-10-17-15(14)18-13)8-4-7-11-5-2-1-3-6-11/h4*1-8,13,15H,9-10H2/b4*7-4+,12-8+/t4*13-,15+/m0000/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 969.10 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 12 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 139204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).