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CAS 87206-33-5 3H-Oxireno[7,8]naphtho[8a,1-b]furan-3-one, decahydro-4,7,9a-trimethyl-, (1aR,1bR,4R,4aS,7R,7aS,9aR)- (9CI) molecular structure lightbox
CAS RN: 87206-33-5

3H-Oxireno[7,8]naphtho[8a,1-b]furan-3-one, decahydro-4,7,9a-trimethyl-, (1aR,1bR,4R,4aS,7R,7aS,9aR)- (9CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS87206-33-5
  • Purity/Analytical Methods: >99.0%
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87206-33-5 / (4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

Standard CAS: 87206-33-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87206-33-5
Multi CAS
Yes
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
InChI
InChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1
InChIKey
VWGPQZZLIAQJCE-DWIPZSBTSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.93
H-bond acceptors
3
Molar refractivity
65.88
TPSA
38.83

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5

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