(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one

C17H20O2 — CID 138982827

IUPAC(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)C(=O)C[C@H]2C/C(=C\c3ccccc3)[C@]1(C)O2
InChIInChI=1S/C17H20O2/c1-16(2)15(18)11-14-10-13(17(16,3)19-14)9-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/b13-9+/t14-,17+/m1/s1
InChIKeyOZUPTVAXLRAYKZ-QGRJPZFESA-N
MW256.34 g/mol
LogP3.62
Rot. Bonds1

About (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 138982827) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID138982827
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)C(=O)C[C@H]2C/C(=C\c3ccccc3)[C@]1(C)O2
InChIInChI=1S/C17H20O2/c1-16(2)15(18)11-14-10-13(17(16,3)19-14)9-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/b13-9+/t14-,17+/m1/s1
InChIKeyOZUPTVAXLRAYKZ-QGRJPZFESA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-Phenyl-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 9794826
(2R,3R,6R)-3,6-dimethyl-2-phenyloxan-4-one
CID 9837133
2-Methyl-2-phenyloxan-4-one
CID 64103907
Diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 134980224
1-[(1R,2S,3S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68925480
1-[3-(4-Fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68925481
1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
CID 68926671
1-[3-(4-Fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
CID 68926672
1-[(1S,2S,3S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68929023
1-[(1R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
CID 68930256
1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931168
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934505

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one (CID 138982827) is (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one is CC1(C)C(=O)C[C@H]2C/C(=C\c3ccccc3)[C@]1(C)O2.
What is the InChIKey of (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OZUPTVAXLRAYKZ-QGRJPZFESA-N. The full InChI is InChI=1S/C17H20O2/c1-16(2)15(18)11-14-10-13(17(16,3)19-14)9-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/b13-9+/t14-,17+/m1/s1.
What are the key properties of (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 256.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 138982827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).