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CAS 1068661-35-7 6,6′-Di-O-sinapoylsucrose molecular structure lightbox
CAS RN: 1068661-35-7

6,6′-Di-O-sinapoylsucrose

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Batchno.20260106 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1068661-35-7
  • Purity/Analytical Methods: >99.0%
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1068661-35-7 / [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

6,6'-Di-O-sinapoylsucrose | 6,6-Di-O-sinapoylsucrose | orb1680896

Standard CAS: 1068661-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1068661-35-7
Multi CAS
No
Molecular Formula
C34H42O19
Molecular Weight
754.700000
Exact Mass
754.232029
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)O)CO)O)O)O
InChI
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)38)5-7-24(36)49-13-22-28(40)30(42)31(43)33(51-22)53-34(15-35)32(44)29(41)23(52-34)14-50-25(37)8-6-17-11-20(47-3)27(39)21(12-17)48-4/h5-12,22-23,28-33,35,38-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33+,34+/m1/s1
InChIKey
SWQXZNQYKZIRJS-MGQMONGZSA-N
Synonyms
6,6'-Di-O-sinapoylsucrose 6,6-Di-O-sinapoylsucrose orb1680896 HY-N9859 AKOS040762975

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
15
H-bond acceptors
19
H-bond donors
8
Molar refractivity
176.88
TPSA
279.05

LogP / Solubility

WLOGP
-1.42
MLOGP
-1.18
XLogP3
-0.3
Consensus LogP
-0.97
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly 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)
-8.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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