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CAS 166249-17-8 (R)-methyl 2-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-(tosyloxy)acetate(WXG00543) molecular structure lightbox
CAS RN: 166249-17-8

(R)-methyl 2-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-(tosyloxy)acetate(WXG00543)

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Batchno.20250522 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS166249-17-8
  • Purity/Analytical Methods: >99.0%
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166249-17-8 / methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate

Standard CAS: 166249-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166249-17-8
Multi CAS
No
Molecular Formula
C15H20O7S
Molecular Weight
344.400000
Exact Mass
344.092974
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@H]([C@@H]2COC(O2)(C)C)C(=O)OC
InChI
InChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)22-13(14(16)19-4)12-9-20-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKey
RNMUZZCMZKBHTQ-QWHCGFSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
80.16
TPSA
88.13

LogP / Solubility

WLOGP
1.39
MLOGP
1.24
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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