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CAS 104801-96-9 3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one molecular structure lightbox
CAS RN: 104801-96-9

3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one

  • Product code: SSC-006539
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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 104801-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

104801-96-9 / (3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one

3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one | Orlistat Impurity 74 | 3-hexyl-4-hydroxy-6-undecyl-tetrahydropyran-2-one

Standard CAS: 104801-96-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104801-96-9
Multi CAS
Yes
Molecular Formula
C22H42O3
Molecular Weight
354.600000
Exact Mass
354.313395
SMILES
CCCCCCCCCCC[C@@H]1C[C@@H]([C@@H](C(=O)O1)CCCCCC)O
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey
LRXRIVSWHMVULO-HKBOAZHASA-N
Synonyms
3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one Orlistat Impurity 74 3-hexyl-4-hydroxy-6-undecyl-tetrahydropyran-2-one SCHEMBL7520205 LRXRIVSWHMVULO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.6
TPSA
46.53

LogP / Solubility

WLOGP
6.17
MLOGP
5.45
XLogP3
8.3
Consensus LogP
6.64
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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