![CAS 1018899-03-0 β-L-Xylopyranoside, Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-1-thio-, 2,3,4-triacetate,(5S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1018899-03-0.gif)
CAS RN: 1018899-03-0
β-L-Xylopyranoside, Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-1-thio-, 2,3,4-triacetate,(5S)-
- Product code: SSC-002944
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1018899-03-0 / [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
[3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate | (2S,3S,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylthio)tetrahydropyran-3,4,5-triyl Triacetate | beta-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, 2,3,4-triacetate,(5S)-
Basic Information
CAS
1018899-03-0
Multi CAS
Yes
Molecular Formula
C27H31ClO8S
Molecular Weight
551.000000
Exact Mass
550.142817
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)OC(=O)C)OC(=O)C)OC(=O)C)Cl
InChI
InChI=1S/C27H31ClO8S/c1-6-32-21-10-7-18(8-11-21)13-20-14-19(9-12-22(20)28)23-24(33-15(2)29)25(34-16(3)30)26(35-17(4)31)27(36-23)37-5/h7-12,14,23-27H,6,13H2,1-5H3/t23-,24-,25+,26-,27+/m0/s1
InChIKey
ABNIXBQXMYTWSJ-UIPNDDLNSA-N
Synonyms
[3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
(2S,3S,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylthio)tetrahydropyran-3,4,5-triyl Triacetate
beta-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, 2,3,4-triacetate,(5S)-
SCHEMBL3649648
SCHEMBL30490597
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
9
Molar refractivity
139.66
TPSA
97.36
LogP / Solubility
WLOGP
4.89
MLOGP
4.34
XLogP3
4.9
Consensus LogP
4.71
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.61
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
6.5
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