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CAS 136685-37-5 9-deoxygoniopypyrone molecular structure lightbox
CAS RN: 136685-37-5

9-deoxygoniopypyrone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS136685-37-5
  • Purity/Analytical Methods: >99.0%
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136685-37-5 / (1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

Standard CAS: 136685-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136685-37-5
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
C1[C@@H]2CC(=O)O[C@H]1[C@@H]([C@@H](O2)C3=CC=CC=C3)O
InChI
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1
InChIKey
ZPVLUTBGTWEMGV-AAXDQBDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.18
TPSA
55.76

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
0.9
Consensus LogP
1.05
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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