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CAS 104872-06-2 (3S,4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE molecular structure lightbox
CAS RN: 104872-06-2

(3S,4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104872-06-2
  • Purity/Analytical Methods: >99.0%
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104872-06-2 / (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one

(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone | (3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]-2-OXETANONE | BJV8QU12YI

Standard CAS: 104872-06-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104872-06-2
Multi CAS
Yes
Molecular Formula
C22H42O3
Molecular Weight
354.600000
Exact Mass
354.313395
SMILES
CCCCCCCCCCC[C@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)O
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey
RSOUWOFYULUWNE-HKBOAZHASA-N
Synonyms
(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone (3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]-2-OXETANONE BJV8QU12YI 3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)- 2-Oxetanone, 3-hexyl-4-((2R)-2-hydroxytridecyl)-, (3S,4S)-

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
17
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)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
Environmental Hazard Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (50%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P273, P391, and P501 P260, P261, P272, P273, P280, P302+P352, P319, P321, P333+P317, P362+P364, P391, and P501

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