![CAS 168138-26-9 Phenyl 3-O-[(4-methoxyphenyl)methyl]-4,6-O-[(R)-phenylmethylene]-1-thio-alpha-D-mannopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/168138-26-9.gif)
CAS RN: 168138-26-9
Phenyl 3-O-[(4-methoxyphenyl)methyl]-4,6-O-[(R)-phenylmethylene]-1-thio-alpha-D-mannopyranoside
- Product code: SSC-073315
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 | Beijing | Inquiry |
168138-26-9 / (4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
Basic Information
CAS
168138-26-9
Multi CAS
No
Molecular Formula
C27H28O6S
Molecular Weight
480.600000
Exact Mass
480.160660
SMILES
COC1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@H](O[C@H]3[C@H]2OC(OC3)C4=CC=CC=C4)SC5=CC=CC=C5)O
InChI
InChI=1S/C27H28O6S/c1-29-20-14-12-18(13-15-20)16-30-25-23(28)27(34-21-10-6-3-7-11-21)32-22-17-31-26(33-24(22)25)19-8-4-2-5-9-19/h2-15,22-28H,16-17H2,1H3/t22-,23+,24-,25-,26-,27-/m1/s1
InChIKey
HFWDGFHUHULTML-BLQNYSDHSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
128.55
TPSA
66.38
LogP / Solubility
WLOGP
4.57
MLOGP
4.06
XLogP3
4.2
Consensus LogP
4.28
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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