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CAS 198965-05-8 Shi epoxidation catalyst, L-enantiomer molecular structure lightbox
CAS RN: 198965-05-8

Shi epoxidation catalyst, L-enantiomer

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Batchno.20260314 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS198965-05-8
  • Purity/Analytical Methods: >99.0%
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198965-05-8 / (3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one

Standard CAS: 198965-05-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
198965-05-8
Multi CAS
No
Molecular Formula
C12H18O6
Molecular Weight
258.270000
Exact Mass
258.110338
SMILES
CC1(OC[C@@]2(O1)C(=O)[C@@H]3[C@H](CO2)OC(O3)(C)C)C
InChI
InChI=1S/C12H18O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m0/s1
InChIKey
IVWWFWFVSWOTLP-YVZVNANGSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
H-bond acceptors
6
Molar refractivity
58.63
TPSA
63.22

LogP / Solubility

WLOGP
0.58
MLOGP
0.52
XLogP3
0.2
Consensus LogP
0.43
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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