![CAS 100692-52-2 2H-1-Benzoxocin-2-one,5-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,6-dihydro-9-hydroxy-4-(4-hydroxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100692-52-2.gif)
CAS RN: 100692-52-2
2H-1-Benzoxocin-2-one,5-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,6-dihydro-9-hydroxy-4-(4-hydroxyphenyl)-
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.20251107 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100692-52-2
- Purity/Analytical Methods: >99.0%
100692-52-2 / 2-[(4-hydroxyphenyl)methyl]-3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2H-furan-5-one
FS-8282
Basic Information
CAS
100692-52-2
Multi CAS
Yes
Molecular Formula
C29H34O14
Molecular Weight
606.600000
Exact Mass
606.194856
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC(=C3)O)C4=CC(=O)OC4CC5=CC=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(40-12)39-11-20-23(34)25(36)27(38)29(43-20)42-19-9-15(31)6-7-16(19)17-10-21(32)41-18(17)8-13-2-4-14(30)5-3-13/h2-7,9-10,12,18,20,22-31,33-38H,8,11H2,1H3/t12-,18?,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey
OOKTUPFXORHAKH-SAYPOZPISA-N
Synonyms
FS-8282
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
8
Molar refractivity
143.39
TPSA
225.06
LogP / Solubility
WLOGP
-1.32
MLOGP
-1.11
XLogP3
-1.1
Consensus LogP
-1.18
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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