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CAS 1990-77-8 Syringaresil diacetate molecular structure lightbox
CAS RN: 1990-77-8

Syringaresil diacetate

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Batchno.20260519 5mg Out of stock Inquiry
  • Product code: starshine_CAS1990-77-8
  • Purity/Analytical Methods: >99.0%
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1990-77-8 / [4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenyl] acetate

Standard CAS: 1990-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1990-77-8
Multi CAS
No
Molecular Formula
C26H30O10
Molecular Weight
502.500000
Exact Mass
502.183897
SMILES
CC(=O)OC1=C(C=C(C=C1OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)OC
InChI
InChI=1S/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18-,23+,24+/m0/s1
InChIKey
FEDJEJQAGQWOHV-XZUXRINTSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
126.08
TPSA
107.98

LogP / Solubility

WLOGP
3.65
MLOGP
3.25
XLogP3
2.4
Consensus LogP
3.1
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

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

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