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CAS 220621-22-7 Pentanedioic acid, 1-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester molecular structure lightbox
CAS RN: 220621-22-7

Pentanedioic acid, 1-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester

Product Availability

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3 package records1 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250205 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251019 1g Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260130 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-106143
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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: 1g
  • Available purity: ＞95%
  • 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 220621-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

220621-22-7 / 5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

Standard CAS: 220621-22-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
220621-22-7
Multi CAS
No
Molecular Formula
C15H26O4
Molecular Weight
270.360000
Exact Mass
270.183109
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCCC(=O)O)C(C)C
InChI
InChI=1S/C15H26O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t11-,12+,13-/m1/s1
InChIKey
CTMTYSVTTGVYAW-FRRDWIJNSA-N

Physical Properties

Density
0.894-0.900 (20°)
Physical Description
Clear viscous liquid; Minty, menthol-like aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.87
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.71
TPSA
63.6

LogP / Solubility

WLOGP
3.25
MLOGP
2.86
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly 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)
-2.07

Drug-likeness / Medicinal Chemistry

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

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