![CAS 87099-71-6 Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87099-71-6.gif)
CAS RN: 87099-71-6
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260105 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS87099-71-6
- Purity/Analytical Methods: >99.0%
87099-71-6 / (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Basic Information
CAS
87099-71-6
Multi CAS
Yes
Molecular Formula
C16H18O8
Molecular Weight
338.310000
Exact Mass
338.100168
InChI
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1
InChIKey
BMRSEYFENKXDIS-QHAYPTCMSA-N
Physical Properties
Melting Point
247 - 248 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
80.85
TPSA
144.52
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.29
XLogP3
-0.1
Consensus LogP
-0.25
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
