(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane

C22H28BNO2 — CID 139118172

IUPAC(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane
SMILESCC1(C)O[B-]2([NH2+][C@H](c3ccccc3)C/C2=C\c2ccccc2)OC1(C)C
InChIInChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19(15-17-11-7-5-8-12-17)16-20(24-23)18-13-9-6-10-14-18/h5-15,20H,16,24H2,1-4H3/b19-15+/t20-/m0/s1
InChIKeyRKQSHVKUBACIRR-ZAQQZEBGSA-N
MW349.28 g/mol
LogP3.86
Rot. Bonds2

About (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane

(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane (PubChem CID 139118172) has the molecular formula C22H28BNO2 and a molecular weight of 349.28 g/mol. Its IUPAC name is (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane.

Molecular Properties

Compound Name(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane
PubChem CID139118172
Molecular FormulaC22H28BNO2
Molecular Weight349.28 g/mol
Exact Mass349.22
IUPAC Name(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane
SMILESCC1(C)O[B-]2([NH2+][C@H](c3ccccc3)C/C2=C\c2ccccc2)OC1(C)C
InChIInChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19(15-17-11-7-5-8-12-17)16-20(24-23)18-13-9-6-10-14-18/h5-15,20H,16,24H2,1-4H3/b19-15+/t20-/m0/s1
InChIKeyRKQSHVKUBACIRR-ZAQQZEBGSA-N
XLogP3.86
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-benzylidene-2,2-dimethylcyclobutan-1-ol
CID 46919084
2,4,4,5,5-pentamethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
CID 10751693
(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride
CID 139115561
(3Z)-3-benzylidene-2,2-dimethyloxolane
CID 177435571
[(3Z)-3-benzylidenecyclopentyl]benzene
CID 15808298
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenyloxolan-2-one
CID 10869267
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
(3E)-2,2-dimethyl-3-[(4-phenylphenyl)methylidene]cyclobutan-1-ol
CID 46919184
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
CID 175846373
(4R,5R)-5-methyl-4-phenyloxan-2-one
CID 10607707

Frequently Asked Questions

What is the IUPAC name of (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane?
The IUPAC name of (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane (CID 139118172) is (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane.
What is the SMILES notation for (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane?
The canonical SMILES for (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane is CC1(C)O[B-]2([NH2+][C@H](c3ccccc3)C/C2=C\c2ccccc2)OC1(C)C.
What is the InChIKey of (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane?
The InChIKey is RKQSHVKUBACIRR-ZAQQZEBGSA-N. The full InChI is InChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19(15-17-11-7-5-8-12-17)16-20(24-23)18-13-9-6-10-14-18/h5-15,20H,16,24H2,1-4H3/b19-15+/t20-/m0/s1.
What are the key properties of (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane?
(7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane has a molecular weight of 349.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9Z)-9-benzylidene-2,2,3,3-tetramethyl-7-phenyl-1,4-dioxa-6-azonia-5-boranuidaspiro[4.4]nonane is sourced from PubChem (CID 139118172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).