(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one

C15H14O — CID 132991145

IUPAC(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=C[C@H]2C/C(=C\c3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H14O/c16-15-7-6-12-9-13(14(15)10-12)8-11-4-2-1-3-5-11/h1-8,12,14H,9-10H2/b13-8+/t12-,14-/m0/s1
InChIKeyGPLZNWPOCNPXSU-IBYDIOTISA-N
MW210.28 g/mol
LogP3.24
Rot. Bonds1

About (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one

(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one (PubChem CID 132991145) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one
PubChem CID132991145
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=C[C@H]2C/C(=C\c3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H14O/c16-15-7-6-12-9-13(14(15)10-12)8-11-4-2-1-3-5-11/h1-8,12,14H,9-10H2/b13-8+/t12-,14-/m0/s1
InChIKeyGPLZNWPOCNPXSU-IBYDIOTISA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
(2E,5E)-2,5-dibenzylidenecyclopentan-1-ol
CID 12642987
4-benzylidene-3-chloropyrrolidin-2-one
CID 70564036
[(Z)-(2-benzylcyclopropylidene)methyl]benzene
CID 177477424
3-acetyl-4-benzylideneoxolan-2-one
CID 57289748
(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
CID 12032725
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
2-benzylidenecyclobutan-1-one
CID 73042587
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one (CID 132991145) is (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one is O=C1C=C[C@H]2C/C(=C\c3ccccc3)[C@@H]1C2.
What is the InChIKey of (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is GPLZNWPOCNPXSU-IBYDIOTISA-N. The full InChI is InChI=1S/C15H14O/c16-15-7-6-12-9-13(14(15)10-12)8-11-4-2-1-3-5-11/h1-8,12,14H,9-10H2/b13-8+/t12-,14-/m0/s1.
What are the key properties of (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one?
(1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 210.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E)-7-benzylidenebicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 132991145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).