(Ra, S, S) -SpiroBOX

CAT: 0127-OR1034300-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1034300-01Size:25 mg

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CAS Number

890090-21-8

Purity

95%

Smiles

C12=CC=CC(C3=N[C@H](C4=CC=CC=C4)CO3)=C1[C@@]5(CCC6=C5C(C7=N[C@H](C8=CC=CC=C8)CO7)=CC=C6)CC2

Chemical Information

(R)-7,7-Bis((4S)-(phenyl)oxazol-2-yl))-2,2,3,3-tetrahydro-1,1-spirobiindane

CAS Number	890090-21-8
PubChem CID	16655517
IUPAC Name	(4S)-4-phenyl-2-[4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole
Molecular Formula	C35H30N2O2
Molecular Weight	510.6
XLogP	7.3
Topological Polar Surface Area	43.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	39
Formal Charge	0
Complexity	870

SMILES

C1CC2(CCC3=C2C(=CC=C3)C4=N[C@H](CO4)C5=CC=CC=C5)C6=C1C=CC=C6C7=N[C@H](CO7)C8=CC=CC=C8

InChI

InChI=1S/C35H30N2O2/c1-3-9-23(10-4-1)29-21-38-33(36-29)27-15-7-13-25-17-19-35(31(25)27)20-18-26-14-8-16-28(32(26)35)34-37-30(22-39-34)24-11-5-2-6-12-24/h1-16,29-30H,17-22H2/t29-,30-,35?/m1/s1

InChIKey

OUEHZICAZAUZFM-NYHVVPQYSA-N

Chemical Structure

2D Structure

CAS: 890090-21-8

CID: 16655517

Formula: C35H30N2O2

MW: 510.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	510.6
XLogP3	7.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	510.230728204
Monoisotopic Mass	510.230728204
Topological Polar Surface Area	43.2 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	870
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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