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CAS 1040274-18-7 Oxazole,2-[(1S)-7′-[bis[3,5-bis(1,1-dimethylethyl)phenyl]phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobi[1H-inden]-7-yl]-4,5-dihydro- molecular structure lightbox
CAS RN: 1040274-18-7

Oxazole,2-[(1S)-7′-[bis[3,5-bis(1,1-dimethylethyl)phenyl]phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobi[1H-inden]-7-yl]-4,5-dihydro-

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  • Product code: starshine_CAS1040274-18-7
  • Purity/Analytical Methods: >99.0%
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1040274-18-7 / bis(3,5-ditert-butylphenyl)-[(3S)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane

(S)-DTB-SIPHOX | 2-[(1S)-7'-[Bis[3,5-bis(1,1-dimethylethyl)phenyl]phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-yl]-4,5-dihydrooxazole | bis(3,5-ditert-butylphenyl)-[(3S)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane

Standard CAS: 1040274-18-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1040274-18-7
Multi CAS
Yes
Molecular Formula
C48H60NOP
Molecular Weight
698.000000
Exact Mass
697.441253
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@@]4(CCC5=C4C(=CC=C5)C6=NCCO6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C48H60NOP/c1-44(2,3)33-25-34(45(4,5)6)28-37(27-33)51(38-29-35(46(7,8)9)26-36(30-38)47(10,11)12)40-18-14-16-32-20-22-48(42(32)40)21-19-31-15-13-17-39(41(31)48)43-49-23-24-50-43/h13-18,25-30H,19-24H2,1-12H3/t48-/m0/s1
InChIKey
FMGYAZLRTVWJGN-DYVQZXGMSA-N
Synonyms
(S)-DTB-SIPHOX 2-[(1S)-7'-[Bis[3,5-bis(1,1-dimethylethyl)phenyl]phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-yl]-4,5-dihydrooxazole bis(3,5-ditert-butylphenyl)-[(3S)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane MFCD21362521 C48H60NOP

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
221.17
TPSA
21.59

LogP / Solubility

WLOGP
10.59
MLOGP
9.38
XLogP3
13.7
Consensus LogP
11.22
Log S (ESOL)
-10.92
Class (ESOL)
Insoluble
Log S (Ali)
-12.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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