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CAS 52939-12-5 (+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one molecular structure lightbox
CAS RN: 52939-12-5

(+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS52939-12-5
  • Purity/Analytical Methods: >99.0%
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52939-12-5 / 4-(2-hydroxy-3-methoxy-3-methylbutoxy)furo[3,2-g]chromen-7-one

Standard CAS: 52939-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52939-12-5
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
InChI
InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1
InChIKey
UHENVVIVPZCJOA-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
13
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.85
TPSA
82.04

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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