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CAS 112047-91-3 p-Vinylphenyl O-[beta-D-apiofurasyl-(1-6)]-beta-D-glucopyraside molecular structure lightbox
CAS RN: 112047-91-3

p-Vinylphenyl O-[beta-D-apiofurasyl-(1-6)]-beta-D-glucopyraside

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  • Product code: starshine_CAS112047-91-3
  • Purity/Analytical Methods: >99.0%
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112047-91-3 / (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-ethenylphenoxy)oxane-3,4,5-triol

p-Vinylphenyl O-[beta-D-apiofuranosyl-(1-6)]-beta-D-glucopyranoside | p-Vinylphenyl O-[beta-D-apiofurasyl-(1-6)]-beta-D-glucopyraside | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-ethenylphenoxy)oxane-3,4,5-triol

Standard CAS: 112047-91-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112047-91-3
Multi CAS
Yes
Molecular Formula
C19H26O10
Molecular Weight
414.400000
Exact Mass
414.152597
SMILES
C=CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
InChI
InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
InChIKey
MZXQTTKWTOGVGF-OTCFHACESA-N
Synonyms
p-Vinylphenyl O-[beta-D-apiofuranosyl-(1-6)]-beta-D-glucopyranoside p-Vinylphenyl O-[beta-D-apiofurasyl-(1-6)]-beta-D-glucopyraside (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-ethenylphenoxy)oxane-3,4,5-triol p-Vinylphenyl O-|A-D-apiofuranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranoside orb1681947

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
6
Molar refractivity
97.58
TPSA
158.3

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.76
XLogP3
-1.2
Consensus LogP
-1.66
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.69

Drug-likeness / Medicinal Chemistry

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

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