(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one

C19H17NO2 — CID 166445877

IUPAC(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESCc1ccc2c(c1)[C@]1(NC2=O)OCC/C1=C\c1ccccc1
InChIInChI=1S/C19H17NO2/c1-13-7-8-16-17(11-13)19(20-18(16)21)15(9-10-22-19)12-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1
InChIKeyYHTQNLCMLKTHKC-LBKOFNPBSA-N
MW291.35 g/mol
LogP3.40
Rot. Bonds1

About (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one

(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one (PubChem CID 166445877) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one
PubChem CID166445877
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESCc1ccc2c(c1)[C@]1(NC2=O)OCC/C1=C\c1ccccc1
InChIInChI=1S/C19H17NO2/c1-13-7-8-16-17(11-13)19(20-18(16)21)15(9-10-22-19)12-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1
InChIKeyYHTQNLCMLKTHKC-LBKOFNPBSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one
CID 166445870
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
CID 124643521
3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
CID 155187215
(3Z)-3-benzylidene-2,2-dimethyloxolane
CID 177435571
3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one
CID 123342063
9-benzylidene-2,7-dimethylfluorene;ethane
CID 91037957
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072
(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one
CID 135800941
(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
CID 6071028
methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
CID 176522457

Frequently Asked Questions

What is the IUPAC name of (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one (CID 166445877) is (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one is Cc1ccc2c(c1)[C@]1(NC2=O)OCC/C1=C\c1ccccc1.
What is the InChIKey of (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The InChIKey is YHTQNLCMLKTHKC-LBKOFNPBSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13-7-8-16-17(11-13)19(20-18(16)21)15(9-10-22-19)12-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1.
What are the key properties of (3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one?
(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.40, 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'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 166445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).