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CAS 227289-51-2 4-[(2S,6S)-5,6-Dihydro-6-[2-(4-hydroxyphenyl)ethyl]-2H-pyran-2-yl]phenol molecular structure lightbox
CAS RN: 227289-51-2

4-[(2S,6S)-5,6-Dihydro-6-[2-(4-hydroxyphenyl)ethyl]-2H-pyran-2-yl]phenol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250619 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS227289-51-2
  • Purity/Analytical Methods: >99.0%
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227289-51-2 / 4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol

Standard CAS: 227289-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227289-51-2
Multi CAS
No
Molecular Formula
C19H20O3
Molecular Weight
296.400000
Exact Mass
296.141245
SMILES
C1C=C[C@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1
InChIKey
WNMSDVNIAXMQRI-MOPGFXCFSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.91
TPSA
49.69

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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