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

C14H14O3 — CID 139204727

IUPAC(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(/C=C2\C[C@H]3CO[C@H](O3)C2=O)cc1
InChIInChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)6-11-7-12-8-16-14(17-12)13(11)15/h2-6,12,14H,7-8H2,1H3/b11-6+/t12-,14+/m0/s1
InChIKeyMDXBKSYRXRIJNY-GMEADYRZSA-N
MW230.26 g/mol
LogP2.09
Rot. Bonds1

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

(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 139204727) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID139204727
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(/C=C2\C[C@H]3CO[C@H](O3)C2=O)cc1
InChIInChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)6-11-7-12-8-16-14(17-12)13(11)15/h2-6,12,14H,7-8H2,1H3/b11-6+/t12-,14+/m0/s1
InChIKeyMDXBKSYRXRIJNY-GMEADYRZSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.09
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,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138981662
(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
(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-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 139204727) is (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(/C=C2\C[C@H]3CO[C@H](O3)C2=O)cc1.
What is the InChIKey of (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MDXBKSYRXRIJNY-GMEADYRZSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)6-11-7-12-8-16-14(17-12)13(11)15/h2-6,12,14H,7-8H2,1H3/b11-6+/t12-,14+/m0/s1.
What are the key properties of (1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 230.26 g/mol, XLogP of 2.09, 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-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 139204727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).