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CAS 205248-65-3 Isonardoperoxide molecular structure lightbox
CAS RN: 205248-65-3

Isonardoperoxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS205248-65-3
  • Purity/Analytical Methods: >99.0%
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205248-65-3 / (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one

Standard CAS: 205248-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205248-65-3
Multi CAS
No
Molecular Formula
C15H22O4
Molecular Weight
266.330000
Exact Mass
266.151809
SMILES
C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O
InChI
InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1
InChIKey
BDBRZURCDWHOCK-GBALPHGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.2
TPSA
55.76

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
1
Consensus LogP
1.69
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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