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CAS 1199815-09-2 Unedone molecular structure lightbox
CAS RN: 1199815-09-2

Unedone

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Batchno.20251124 5mg Out of stock Inquiry
  • Product code: starshine_CAS1199815-09-2
  • Purity/Analytical Methods: >99.0%
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1199815-09-2 / 2-(1,2-dihydroxypropyl)-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-en-6-one

Unedone | 2-(1,2-dihydroxypropyl)-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-en-6-one | orb1681514

Standard CAS: 1199815-09-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1199815-09-2
Multi CAS
Yes
Molecular Formula
C13H20O4
Molecular Weight
240.290000
Exact Mass
240.136159
SMILES
CC1=CC(=O)CC(C12C(O2)C(C(C)O)O)(C)C
InChI
InChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7)11(17-13)10(16)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3
InChIKey
LDFIUMMLDMSDPH-UHFFFAOYSA-N
Synonyms
Unedone 2-(1,2-dihydroxypropyl)-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-en-6-one orb1681514 AKOS040762466 CS-0158777

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.45
TPSA
70.06

LogP / Solubility

WLOGP
0.81
MLOGP
0.72
XLogP3
-0.1
Consensus LogP
0.48
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-3.61

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
4.5

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