CAS RN: 115753-79-2
galanolactone
Product Availability
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250705 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS115753-79-2
- Purity/Analytical Methods: >99.0%
115753-79-2 / (3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one
Galanolactone | DTXSID701028278 | 2(3H)-Furanone, dihydro-3-(2-(octahydro-5,5,8a-trimethylspiro(naphthalene-2(1H),2'-oxiran)-1-yl)ethylidene)-, (1R-(1alpha(E),2alpha,4abeta,8aalpha))-
Basic Information
CAS
115753-79-2
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@]12CCCC([C@@H]1CCC3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
InChI
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20?/m0/s1
InChIKey
MBPTXJNHCBXMBP-BQORUNDISA-N
Synonyms
Galanolactone
DTXSID701028278
2(3H)-Furanone, dihydro-3-(2-(octahydro-5,5,8a-trimethylspiro(naphthalene-2(1H),2'-oxiran)-1-yl)ethylidene)-, (1R-(1alpha(E),2alpha,4abeta,8aalpha))-
RefChem:922011
DTXCID201513858
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
88.91
TPSA
38.83
LogP / Solubility
WLOGP
4.26
MLOGP
3.76
XLogP3
4.6
Consensus LogP
4.21
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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