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CAS 51838-83-6 3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 51838-83-6

3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester

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Batchno.20250306 5mg Out of stock Inquiry
  • Product code: starshine_CAS51838-83-6
  • Purity/Analytical Methods: >99.0%
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51838-83-6 / methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

Standard CAS: 51838-83-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51838-83-6
Multi CAS
Yes
Molecular Formula
C15H16O7
Molecular Weight
308.280000
Exact Mass
308.089603
InChI
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3
InChIKey
RMYLCIMGXGYTTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
69.96
TPSA
91.29

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.08
XLogP3
0.5
Consensus LogP
0.1
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-4.68

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
7.5

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