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

C39H36O9 — CID 139204729

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.O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/3C13H12O3/c3*14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h3*1-6,11,13H,7-8H2/b3*10-6+/t3*11-,13+/m000/s1
InChIKeyYHLWVSGNJBGYNL-NUQSPPCWSA-N
MW648.71 g/mol
LogP5.35
Rot. Bonds3

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 139204729) has the molecular formula C39H36O9 and a molecular weight of 648.71 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 CID139204729
Molecular FormulaC39H36O9
Molecular Weight648.71 g/mol
Exact Mass648.24
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.O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/3C13H12O3/c3*14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h3*1-6,11,13H,7-8H2/b3*10-6+/t3*11-,13+/m000/s1
InChIKeyYHLWVSGNJBGYNL-NUQSPPCWSA-N
XLogP5.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204723
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204725
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
2-benzylidenecyclobutan-1-one
CID 73042587
(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 139255404
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
(2Z)-2-benzylidene-5-cyclopentylcyclohexan-1-one
CID 68642899
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(5E)-3-benzyl-5-benzylideneoxan-4-one;ethane
CID 158726614
(4E)-4-benzylidene-3-hydroxy-2-methylcyclohex-2-en-1-one
CID 101236564
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695

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 139204729) 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.O=C1/C(=C/c2ccccc2)C[C@H]2CO[C@@H]1O2.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 YHLWVSGNJBGYNL-NUQSPPCWSA-N. The full InChI is InChI=1S/3C13H12O3/c3*14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h3*1-6,11,13H,7-8H2/b3*10-6+/t3*11-,13+/m000/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 648.71 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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 139204729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).