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CAS 22487-36-1 (1R,2S,6S,9S)-9-methyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]non-4-ene-5-carboxylic acid molecular structure lightbox
CAS RN: 22487-36-1

(1R,2S,6S,9S)-9-methyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]non-4-ene-5-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22487-36-1
  • Purity/Analytical Methods: >99.0%
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22487-36-1 / (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 22487-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22487-36-1
Multi CAS
No
Molecular Formula
C16H24O9
Molecular Weight
360.360000
Exact Mass
360.142032
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1
InChIKey
DSXFHNSGLYXPNG-YDYVGBNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
80.82
TPSA
145.91

LogP / Solubility

WLOGP
-1.21
MLOGP
-1.05
XLogP3
-0.4
Consensus LogP
-0.89
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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