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CAS 1208313-97-6 Ketone Ester molecular structure lightbox
CAS RN: 1208313-97-6

Ketone Ester

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1 package records0 with current stock1 grade group
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Batchno.20250202 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1208313-97-6
  • Purity/Analytical Methods: >99.0%
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1208313-97-6 / [(3R)-3-hydroxybutyl] (3R)-3-hydroxybutanoate

(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate | (R)-Hydroxybutyl (R)-3-hydroxybutyrate ester | (R)-Hydroxybutyl (R)-3-hydroxybutyrate

Standard CAS: 1208313-97-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1208313-97-6
Multi CAS
Yes
Molecular Formula
C8H16O4
Molecular Weight
176.210000
Exact Mass
176.104859
SMILES
C[C@H](CCOC(=O)C[C@@H](C)O)O
InChI
InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKey
AOWPVIWVMWUSBD-RNFRBKRXSA-N
Synonyms
(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate (R)-Hydroxybutyl (R)-3-hydroxybutyrate ester (R)-Hydroxybutyl (R)-3-hydroxybutyrate D-beta-Hydroxybutyrate ester X587FW0372

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.55
TPSA
66.76

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
-0.1
Consensus LogP
0.01
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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