[email protected]
CAS 39813-48-4 (3S,3aR,6R,6aS)-6-(nitrooxy)hexahydrofuro[3,2-b]furan-3-yl acetate molecular structure lightbox
CAS RN: 39813-48-4

(3S,3aR,6R,6aS)-6-(nitrooxy)hexahydrofuro[3,2-b]furan-3-yl acetate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260422 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS39813-48-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

39813-48-4 / [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

Standard CAS: 39813-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39813-48-4
Multi CAS
No
Molecular Formula
C8H11NO7
Molecular Weight
233.180000
Exact Mass
233.053552
InChI
InChI=1S/C8H11NO7/c1-4(10)15-5-2-13-8-6(16-9(11)12)3-14-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKey
RFCPWRHGGSRYGX-LXGUWJNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
46.9
TPSA
97.13

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.62
XLogP3
0.9
Consensus LogP
-0.14
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us