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CAS 1286694-67-4 Di-O-acetylbritannilactone molecular structure lightbox
CAS RN: 1286694-67-4

Di-O-acetylbritannilactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1286694-67-4
  • Purity/Analytical Methods: >99.0%
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1286694-67-4 / [(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

Standard CAS: 1286694-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1286694-67-4
Multi CAS
No
Molecular Formula
C19H26O6
Molecular Weight
350.400000
Exact Mass
350.172939
SMILES
CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C
InChI
InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18+/m0/s1
InChIKey
MVCCWTMPDBIKCJ-QMHBMSAFSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.63
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
90.41
TPSA
78.9

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
1.9
Consensus LogP
2.34
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

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
4.5

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