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CAS 1199809-22-7 ((2R,3R,4R)-3-(Benzoyloxy)-4-fluoro-5-hydroxy-4-methyltetrahydrofuran-2-yl)methyl benzoate molecular structure lightbox
CAS RN: 1199809-22-7

((2R,3R,4R)-3-(Benzoyloxy)-4-fluoro-5-hydroxy-4-methyltetrahydrofuran-2-yl)methyl benzoate

  • Product code: SSC-020758
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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 1199809-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1199809-22-7 / [(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

((2R,3R,4R,5R)-3-(benzoyloxy)-4-fluoro-5-hydroxy-4-methyltetrahydrofuran-2-yl)methyl benzoate | [(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate | KIGQNEVACHEDCP-XNFNUYLZSA-N

Standard CAS: 1199809-22-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1199809-22-7
Multi CAS
Yes
Molecular Formula
C20H19FO6
Molecular Weight
374.400000
Exact Mass
374.116566
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F
InChI
InChI=1S/C20H19FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16,19,24H,12H2,1H3/t15-,16-,19-,20-/m1/s1
InChIKey
KIGQNEVACHEDCP-XNFNUYLZSA-N
Synonyms
((2R,3R,4R,5R)-3-(benzoyloxy)-4-fluoro-5-hydroxy-4-methyltetrahydrofuran-2-yl)methyl benzoate [(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate KIGQNEVACHEDCP-XNFNUYLZSA-N SCHEMBL929484 MFCD34603292

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.76
TPSA
82.06

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
3.2
Consensus LogP
2.65
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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