(Ra, S) -Ph-Bn-SIPHOX

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CAS Number

2074610-05-0

Purity

97%

Smiles

C12=CC=CC(C3=N[C@H](CC4=CC=CC=C4)CO3)=C1[C@@]5(CCC6=C5C(P(C7=CC=CC=C7)C8=CC=CC=C8)=CC=C6)CC2

Chemical Information

CID 124566040

CAS Number	2074610-05-0
PubChem CID	124566040
IUPAC Name	[(3S)-4-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-diphenylphosphane
Molecular Formula	C39H34NOP
Molecular Weight	563.7
XLogP	9
Topological Polar Surface Area	21.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	42
Formal Charge	0
Complexity	913

SMILES

C1C[C@]2(CCC3=C2C(=CC=C3)P(C4=CC=CC=C4)C5=CC=CC=C5)C6=C1C=CC=C6C7=N[C@@H](CO7)CC8=CC=CC=C8

InChI

InChI=1S/C39H34NOP/c1-4-12-28(13-5-1)26-31-27-41-38(40-31)34-20-10-14-29-22-24-39(36(29)34)25-23-30-15-11-21-35(37(30)39)42(32-16-6-2-7-17-32)33-18-8-3-9-19-33/h1-21,31H,22-27H2/t31-,39+/m1/s1

InChIKey

WDIPXXMCRPGMIB-FADDAYQUSA-N

Chemical Structure

2D Structure

CAS: 2074610-05-0

CID: 124566040

Formula: C39H34NOP

MW: 563.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	563.7
XLogP3	9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	563.23780171
Monoisotopic Mass	563.23780171
Topological Polar Surface Area	21.6 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	913
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
JH920102	Ra, S) -Ph-Bn-SIPHOX
BA8076-5	BN-82685
PIA34810-01	BN 80933
MBS5813616	BN 50726
GTR19198022-01	BN 50341
GTR19198019-01	BN 52115
HY-123460	BN-81674
HY-116203	BN 50739
HY-122126	BN 52111
B2371-5	BN-82002

(Ra, S) -Ph-Bn-SIPHOX

Chemical Information

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