[email protected]
CAS 18456-02-5 1-Oxobakkenolide S molecular structure lightbox
CAS RN: 18456-02-5

1-Oxobakkenolide S

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18456-02-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

18456-02-5 / 3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[1,3,3a,5,6,7-hexahydroindene-2,3'-oxolane]-2',4-dione

Standard CAS: 18456-02-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18456-02-5
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC1CCC(=O)C2C1(CC3(C2O)C(=C)COC3=O)C
InChI
InChI=1S/C15H20O4/c1-8-4-5-10(16)11-12(17)15(7-14(8,11)3)9(2)6-19-13(15)18/h8,11-12,17H,2,4-7H2,1,3H3
InChIKey
QXPYCDJQTAYYAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.73
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.16
TPSA
63.6

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
0.7
Consensus LogP
1.16
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.29

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
5

Customers Also Viewed

Get In Touch

Contact Us