CAS RN: 183624-93-3
D-Mannitol, 1,4:3,6-dianhydro-2-O-(phenylmethyl)-
- Product code: SSC-084951
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 |
183624-93-3 / (3R,3aR,6R,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
Basic Information
CAS
183624-93-3
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@@H](CO2)OCC3=CC=CC=C3)O
InChI
InChI=1S/C13H16O4/c14-10-7-16-13-11(8-17-12(10)13)15-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12-,13-/m1/s1
InChIKey
GBYOBOIXWWHPKL-FDYHWXHSSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.51
TPSA
47.92
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.4
Consensus LogP
0.59
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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