CAS RN: 129578-07-0
goniopypyrone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS129578-07-0
- Purity/Analytical Methods: >99.0%
129578-07-0 / (1R,5S,7S,8R)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Basic Information
CAS
129578-07-0
Multi CAS
No
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
C1[C@H]2C([C@H]([C@@H]([C@@H](O2)C3=CC=CC=C3)O)OC1=O)O
InChI
InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10?,11+,12-,13+/m0/s1
InChIKey
XIHDWURQMYWEBZ-NFNQGEQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
60.57
TPSA
75.99
LogP / Solubility
WLOGP
0.16
MLOGP
0.15
XLogP3
-0.1
Consensus LogP
0.07
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-4.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6
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