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CAS 76122-57-1 (6aR-cis)-6a,11a-Dihydro-10-(3-hydroxy-3-methylbutyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol molecular structure lightbox
CAS RN: 76122-57-1

(6aR-cis)-6a,11a-Dihydro-10-(3-hydroxy-3-methylbutyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS76122-57-1
  • Purity/Analytical Methods: >99.0%
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76122-57-1 / (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

Standard CAS: 76122-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76122-57-1
Multi CAS
Yes
Molecular Formula
C20H22O5
Molecular Weight
342.400000
Exact Mass
342.146724
InChI
InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
InChIKey
KSSHIKBOZWMDTR-KXBFYZLASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
92.44
TPSA
79.15

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
2.8
Consensus LogP
3.08
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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