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CAS 64855-00-1 2(3H)-Furanone,dihydro-4-[[4-hydroxy-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)- molecular structure lightbox
CAS RN: 64855-00-1

2(3H)-Furanone,dihydro-4-[[4-hydroxy-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)-

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Batchno.20251004 1mg Out of stock Inquiry
  • Product code: starshine_CAS64855-00-1
  • Purity/Analytical Methods: >99.0%
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64855-00-1 / 4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Standard CAS: 64855-00-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64855-00-1
Multi CAS
Yes
Molecular Formula
C30H34O10
Molecular Weight
554.600000
Exact Mass
554.215197
InChI
InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1
InChIKey
BWOAMGHNXHLWMX-BAOMQRJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
5
Molar refractivity
144.11
TPSA
155.14

LogP / Solubility

WLOGP
3.21
MLOGP
2.87
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82

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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