![CAS 186605-76-5 3,5-Bis[3,5-bis(methoxycarbonyl)phenoxymethyl]phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2865-jpgcontextbwfzdgvyfhjvb3r8mzuynjv8aw1hz2uvanblz3xozdkvagqzlzg5mjg5mde5odgzodivqji4njuuanbnfdflzjmzmtmxzwuxzdzhnjg1zwy3mgu1njjjotiymziwztg1ytg0nzayntazotzlodljmjm3ngziodu2owqyntk.jpeg)
CAS RN: 186605-76-5
3,5-Bis[3,5-bis(methoxycarbonyl)phenoxymethyl]phenol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251009 | 50mg | Out of stock | Inquiry |
- Product code: ICTB2865
- Purity/Analytical Methods: >98.0%(HPLC)
186605-76-5 / dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-hydroxyphenyl]methoxy]benzene-1,3-dicarboxylate
Basic Information
CAS
186605-76-5
Multi CAS
No
Molecular Formula
C28H26O11
Molecular Weight
538.500000
Exact Mass
538.147512
SMILES
COC(=O)C1=CC(=CC(=C1)OCC2=CC(=CC(=C2)O)COC3=CC(=CC(=C3)C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C28H26O11/c1-34-25(30)18-8-19(26(31)35-2)11-23(10-18)38-14-16-5-17(7-22(29)6-16)15-39-24-12-20(27(32)36-3)9-21(13-24)28(33)37-4/h5-13,29H,14-15H2,1-4H3
InChIKey
USUINPRIDFWVMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
1
Molar refractivity
135.01
TPSA
143.89
LogP / Solubility
WLOGP
3.7
MLOGP
3.29
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
