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CAS 23558-05-6 3-O-BENZYL-1,2-O-ISOPROPYLIDENE-ALPHA-D-XYLO-PENTODIALDO-1,4-FURANOSE molecular structure lightbox
CAS RN: 23558-05-6

3-O-BENZYL-1,2-O-ISOPROPYLIDENE-ALPHA-D-XYLO-PENTODIALDO-1,4-FURANOSE

  • Product code: SSC-114568
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 23558-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23558-05-6 / (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

Standard CAS: 23558-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23558-05-6
Multi CAS
No
Molecular Formula
C15H18O5
Molecular Weight
278.300000
Exact Mass
278.115424
SMILES
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C=O)OCC3=CC=CC=C3)C
InChI
InChI=1S/C15H18O5/c1-15(2)19-13-12(11(8-16)18-14(13)20-15)17-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKey
HJSVEWIQHDNLMU-XJFOESAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.78
TPSA
53.99

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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