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CAS 1091606-66-4 (4S,5R)-3,3a,8,8a-Tetrahydroindeno[1,2-d]-1,2,3-oxathiazole-2,2-dioxide-3-carboxylic acid t-butyl ester, min. 97% molecular structure lightbox
CAS RN: 1091606-66-4

(4S,5R)-3,3a,8,8a-Tetrahydroindeno[1,2-d]-1,2,3-oxathiazole-2,2-dioxide-3-carboxylic acid t-butyl ester, min. 97%

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Batchno.20250524 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1091606-66-4
  • Purity/Analytical Methods: >99.0%
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1091606-66-4 / tert-butyl (3aR,8bS)-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate

tert-Butyl (3aS,8aR)-8,8a-dihydroindeno[1,2-d][1,2,3]oxathiazole-3(3aH)-carboxylate 2,2-dioxide | tert-butyl (3aR,8bS)-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate | (4S,5R)-3,3a,8,8a-Tetrahydroindeno[1,2-d]-1,2,3-oxathiazole-2,2-dioxide-3-carboxylic acid t-butyl ester

Standard CAS: 1091606-66-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1091606-66-4
Multi CAS
Yes
Molecular Formula
C14H17NO5S
Molecular Weight
311.360000
Exact Mass
311.082744
SMILES
CC(C)(C)OC(=O)N1[C@@H]2[C@@H](CC3=CC=CC=C23)OS1(=O)=O
InChI
InChI=1S/C14H17NO5S/c1-14(2,3)19-13(16)15-12-10-7-5-4-6-9(10)8-11(12)20-21(15,17)18/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKey
HKPQLZKNLFNSFK-NEPJUHHUSA-N
Synonyms
tert-Butyl (3aS,8aR)-8,8a-dihydroindeno[1,2-d][1,2,3]oxathiazole-3(3aH)-carboxylate 2,2-dioxide tert-butyl (3aR,8bS)-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate (4S,5R)-3,3a,8,8a-Tetrahydroindeno[1,2-d]-1,2,3-oxathiazole-2,2-dioxide-3-carboxylic acid t-butyl ester SCHEMBL13211551 AS-85199

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
74.75
TPSA
72.91

LogP / Solubility

WLOGP
2.16
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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