(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H11ClO3 — CID 139204728

IUPAC(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)5-9-6-11-7-16-13(17-11)12(9)15/h1-5,11,13H,6-7H2/b9-5+/t11-,13+/m0/s1
InChIKeyMGOGDBBHULGVDR-CSCBSUNKSA-N
MW250.68 g/mol
LogP2.44
Rot. Bonds1

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

(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 139204728) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID139204728
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)5-9-6-11-7-16-13(17-11)12(9)15/h1-5,11,13H,6-7H2/b9-5+/t11-,13+/m0/s1
InChIKeyMGOGDBBHULGVDR-CSCBSUNKSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514647
(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204727
(1S,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 155069008
(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204724

Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 139204728) is (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1/C(=C/c2ccc(Cl)cc2)C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MGOGDBBHULGVDR-CSCBSUNKSA-N. The full InChI is InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)5-9-6-11-7-16-13(17-11)12(9)15/h1-5,11,13H,6-7H2/b9-5+/t11-,13+/m0/s1.
What are the key properties of (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 250.68 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R)-3-[(4-chlorophenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 139204728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).