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CAS 223596-25-6 (3aR,6R,6aR)-6-(tert-Butoxymethyl)-2,2-dimethyldihydro-3aH-cyclopenta[d][1,3]dioxol-4(5H)-one molecular structure lightbox
CAS RN: 223596-25-6

(3aR,6R,6aR)-6-(tert-Butoxymethyl)-2,2-dimethyldihydro-3aH-cyclopenta[d][1,3]dioxol-4(5H)-one

  • Product code: SSC-109032
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 223596-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

223596-25-6 / (3aR,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

Standard CAS: 223596-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223596-25-6
Multi CAS
No
Molecular Formula
C13H22O4
Molecular Weight
242.310000
Exact Mass
242.151809
SMILES
CC1(O[C@@H]2[C@H](CC(=O)[C@@H]2O1)COC(C)(C)C)C
InChI
InChI=1S/C13H22O4/c1-12(2,3)15-7-8-6-9(14)11-10(8)16-13(4,5)17-11/h8,10-11H,6-7H2,1-5H3/t8-,10-,11+/m1/s1
InChIKey
UUESWEJJLSMKFT-IEBDPFPHSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.64
TPSA
44.76

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.2
Consensus LogP
1.6
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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