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CAS 14397-69-4 5,7-Bis(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 14397-69-4

5,7-Bis(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4H-1-benzopyran-4-one

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2 package records0 with current stock1 grade group
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Batchno.20250720 1mg Out of stock Inquiry
Batchno.20250328 5mg Out of stock Inquiry
  • Product code: starshine_CAS14397-69-4
  • Purity/Analytical Methods: >99.0%
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14397-69-4 / [4-(5,7-diacetyloxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate

Standard CAS: 14397-69-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14397-69-4
Multi CAS
No
Molecular Formula
C24H22O11
Molecular Weight
486.400000
Exact Mass
486.116212
SMILES
CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C)OC)OC
InChI
InChI=1S/C24H22O11/c1-11(25)32-15-8-7-14(9-16(15)29-4)21-24(31-6)20(28)19-17(35-21)10-18(33-12(2)26)22(30-5)23(19)34-13(3)27/h7-10H,1-6H3
InChIKey
DGHDHYGZDLRGBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
11
Molar refractivity
121.5
TPSA
136.8

LogP / Solubility

WLOGP
3.26
MLOGP
2.9
XLogP3
2.6
Consensus LogP
2.92
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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