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

C13H12O3 — CID 138514647

IUPAC(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H12O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-6,11,13H,7-8H2/b10-6+/t11-,13+/m0/s1
InChIKeyCWWUZEACMKDZAP-AMLRMPNFSA-N
MW216.24 g/mol
LogP1.78
Rot. Bonds1

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

(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 138514647) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID138514647
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H12O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-6,11,13H,7-8H2/b10-6+/t11-,13+/m0/s1
InChIKeyCWWUZEACMKDZAP-AMLRMPNFSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 138514647) is (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is CWWUZEACMKDZAP-AMLRMPNFSA-N. The full InChI is InChI=1S/C13H12O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-6,11,13H,7-8H2/b10-6+/t11-,13+/m0/s1.
What are the key properties of (1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 216.24 g/mol, XLogP of 1.78, 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-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 138514647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).