![CAS 110567-22-1 (1S,2R,3S,5R)-3-(Phenymethyloxy)-2-(phenylmethoxy)methyl-6-oxabicyclo[3.1.0]hexane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/110567-22-1.gif)
CAS RN: 110567-22-1
(1S,2R,3S,5R)-3-(Phenymethyloxy)-2-(phenylmethoxy)methyl-6-oxabicyclo[3.1.0]hexane
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS110567-22-1
- Purity/Analytical Methods: >99.0%
110567-22-1 / (1S,2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane | (1S,2R,3S,5R)-3-(Phenylmethoxy)-2-((phenylmethoxy)methyl)-6-oxabicyclo(3.1.0)hexane | RefChem:205171
Basic Information
CAS
110567-22-1
Multi CAS
Yes
Molecular Formula
C20H22O3
Molecular Weight
310.400000
Exact Mass
310.156895
SMILES
C1[C@@H]2[C@@H](O2)[C@@H]([C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI
InChI=1S/C20H22O3/c1-3-7-15(8-4-1)12-21-14-17-18(11-19-20(17)23-19)22-13-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+/m1/s1
InChIKey
YPDRJNPIGFCETD-WCIQWLHISA-N
Synonyms
(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane
(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-((phenylmethoxy)methyl)-6-oxabicyclo(3.1.0)hexane
RefChem:205171
(1S,2R,3S,5R)-3-(Benzyloxy)-2-((benzyloxy)methyl)-6-oxabicyclo[3.1.0]hexane
MFCD09750952
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
87.89
TPSA
30.99
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.1
Consensus LogP
3.28
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
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
5
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