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CAS 69091-17-4 3-(Acetyloxy)-3-methylbutanoic acid (1S)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester molecular structure lightbox
CAS RN: 69091-17-4

3-(Acetyloxy)-3-methylbutanoic acid (1S)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251019 100mg Out of stock Inquiry
Batchno.20250624 10mg In stock Shanghai Inquiry
Batchno.20250215 250mg Out of stock Inquiry
Batchno.20250911 25mg In stock Shanghai Inquiry
Batchno.20250715 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS69091-17-4
  • Purity/Analytical Methods: >99.0%
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69091-17-4 / [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

Standard CAS: 69091-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69091-17-4
Multi CAS
Yes
Molecular Formula
C23H26O8
Molecular Weight
430.400000
Exact Mass
430.162768
InChI
InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1
InChIKey
BQSAGDWOHVQNFB-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
110.91
TPSA
127.2

LogP / Solubility

WLOGP
3.4
MLOGP
3.02
XLogP3
4
Consensus LogP
3.47
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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