![CAS 205109-16-6 4-[(4R,5R)-Fmoc-4-methyl-1,3-dioxan-2-yl]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/205109-16-6.gif)
CAS RN: 205109-16-6
4-[(4R,5R)-Fmoc-4-methyl-1,3-dioxan-2-yl]benzoic acid
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.20260318 | 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS205109-16-6
- Purity/Analytical Methods: >99.0%
205109-16-6 / 4-[(4R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-methyl-1,3-dioxan-2-yl]benzoic acid
Basic Information
CAS
205109-16-6
Multi CAS
No
Molecular Formula
C27H24O6
Molecular Weight
444.500000
Exact Mass
444.157288
SMILES
C[C@@H]1CCOC(O1)(C2=CC=C(C=C2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C27H24O6/c1-17-14-15-32-27(33-17,19-12-10-18(11-13-19)25(28)29)26(30)31-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,17,24H,14-16H2,1H3,(H,28,29)/t17-,27?/m1/s1
InChIKey
AIVCWPYOUNTRBS-MOJDWNGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.88
TPSA
82.06
LogP / Solubility
WLOGP
4.72
MLOGP
4.18
XLogP3
4.7
Consensus LogP
4.53
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
