(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one

C18H15NO2 — CID 166445870

IUPAC(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C18H15NO2/c20-17-15-8-4-5-9-16(15)18(19-17)14(10-11-21-18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)/b14-12+/t18-/m1/s1
InChIKeyMSMDPCOCJUQZAG-QIXNEVBVSA-N
MW277.32 g/mol
LogP3.09
Rot. Bonds1

About (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one

(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one (PubChem CID 166445870) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one
PubChem CID166445870
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C18H15NO2/c20-17-15-8-4-5-9-16(15)18(19-17)14(10-11-21-18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)/b14-12+/t18-/m1/s1
InChIKeyMSMDPCOCJUQZAG-QIXNEVBVSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one
CID 166445877
(3Z)-3-benzylidene-2,2-dimethyloxolane
CID 177435571
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
(2E)-2-benzylidene-1,3-oxazolidin-5-one
CID 70400530
(2E,5'E)-2,5'-dibenzylidenespiro[3H-naphthalene-4,3'-piperidine]-1,2',6'-trione
CID 24813481
(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2H-isoindol-1-one
CID 869361
(1E)-1-benzylidene-4,5-dihydrobenzo[e][2]benzofuran-3-one
CID 139239294
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
(2E)-2-benzylidene-1,3-oxazolidine
CID 102070685
(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 139095295
N-(3-oxo-1-phenyl-2H-isoindol-1-yl)formamide
CID 165354617

Frequently Asked Questions

What is the IUPAC name of (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one (CID 166445870) is (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one is O=C1N[C@]2(OCC/C2=C\c2ccccc2)c2ccccc21.
What is the InChIKey of (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one?
The InChIKey is MSMDPCOCJUQZAG-QIXNEVBVSA-N. The full InChI is InChI=1S/C18H15NO2/c20-17-15-8-4-5-9-16(15)18(19-17)14(10-11-21-18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)/b14-12+/t18-/m1/s1.
What are the key properties of (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one?
(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one has a molecular weight of 277.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 166445870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).