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CAS 201012-14-8 (1,5E,11E)-tridecatriene-7,9-diyne-3,4-diacetate molecular structure lightbox
CAS RN: 201012-14-8

(1,5E,11E)-tridecatriene-7,9-diyne-3,4-diacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS201012-14-8
  • Purity/Analytical Methods: >99.0%
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201012-14-8 / [(E)-1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate

Standard CAS: 201012-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201012-14-8
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
C/C=C/C#CC#CC(C(C1=CC=CO1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3/b5-4+
InChIKey
WCXFKFDHRIMXRF-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
79.14
TPSA
65.74

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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