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CAS 23458-04-0 (9R)-8,8-Dimethyl-9α,10β-dihydroxy-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b’]dipyran-2-one molecular structure lightbox
CAS RN: 23458-04-0

(9R)-8,8-Dimethyl-9α,10β-dihydroxy-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b’]dipyran-2-one

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Batchno.20250120 5mg Out of stock Inquiry
  • Product code: starshine_CAS23458-04-0
  • Purity/Analytical Methods: >99.0%
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23458-04-0 / 9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

Standard CAS: 23458-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23458-04-0
Multi CAS
No
Molecular Formula
C14H14O5
Molecular Weight
262.260000
Exact Mass
262.084124
SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C
InChI
InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3
InChIKey
HKXQUNNSKMWIKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.36
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.16
TPSA
79.9

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
0.8
Consensus LogP
1.12
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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