[email protected]
CAS 104021-39-8 8α-Methacryloyloxybalchanin molecular structure lightbox
CAS RN: 104021-39-8

8α-Methacryloyloxybalchanin

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104021-39-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104021-39-8 / [(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-methylprop-2-enoate

8alpha-Methacryloyloxybalchanin | [(3aS,4R,5aS,6S,9aR,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-methylprop-2-enoate

Standard CAS: 104021-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104021-39-8
Multi CAS
Yes
Molecular Formula
C19H24O5
Molecular Weight
332.400000
Exact Mass
332.162374
SMILES
CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H]([C@H](C2)OC(=O)C(=C)C)C(=C)C(=O)O3)C)O
InChI
InChI=1S/C19H24O5/c1-9(2)17(21)23-12-8-19(5)13(20)7-6-10(3)15(19)16-14(12)11(4)18(22)24-16/h6,12-16,20H,1,4,7-8H2,2-3,5H3/t12-,13+,14+,15+,16-,19-/m1/s1
InChIKey
HMSQLCOJKRNFGH-ZVPPKLDTSA-N
Synonyms
8alpha-Methacryloyloxybalchanin [(3aS,4R,5aS,6S,9aR,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-methylprop-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.8
TPSA
72.83

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

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
5.5

Customers Also Viewed

Get In Touch

Contact Us