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CAS 87248-50-8 Bis[(2R,3aS,4R,7aS)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] Ether [for Optical Resolution] molecular structure lightbox
CAS RN: 87248-50-8

Bis[(2R,3aS,4R,7aS)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] Ether [for Optical Resolution]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250429 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB1219
  • Purity/Analytical Methods: >98.0%(HPLC)
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87248-50-8 / 1,10,10-trimethyl-4-[(1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl)oxy]-3-oxatricyclo[5.2.1.02,6]decane

Standard CAS: 87248-50-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87248-50-8
Multi CAS
Yes
Molecular Formula
C24H38O3
Molecular Weight
374.600000
Exact Mass
374.282095
InChI
InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
VUDXCBLBKXFCNA-VFQSMPPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
103.85
TPSA
27.69

LogP / Solubility

WLOGP
5.38
MLOGP
4.75
XLogP3
6.1
Consensus LogP
5.41
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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