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CAS 165900-08-3 2H,8H-Benzo[1,2-b:5,4-b’]dipyran-2-one, 7-hydroxy-8,8-dimethyl- (9CI) molecular structure lightbox
CAS RN: 165900-08-3

2H,8H-Benzo[1,2-b:5,4-b’]dipyran-2-one, 7-hydroxy-8,8-dimethyl- (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS165900-08-3
  • Purity/Analytical Methods: >99.0%
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165900-08-3 / 3-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-8-one

Standard CAS: 165900-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165900-08-3
Multi CAS
No
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
SMILES
CC1(C(=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
InChI
InChI=1S/C14H12O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-7,15H,1-2H3
InChIKey
FMYNVGVODWZNCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.21
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.8
TPSA
59.67

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.2
Consensus LogP
2.53
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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