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CAS 98751-77-0 [3S,3aα,7aα,(-)]-3a,6,7,7a-Tetrahydro-6β-hydroxy-3α-[(benzoyloxy)methyl]-6-methylbenzofuran-2,5(3H,4H)-dione molecular structure lightbox
CAS RN: 98751-77-0

[3S,3aα,7aα,(-)]-3a,6,7,7a-Tetrahydro-6β-hydroxy-3α-[(benzoyloxy)methyl]-6-methylbenzofuran-2,5(3H,4H)-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS98751-77-0
  • Purity/Analytical Methods: >99.0%
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98751-77-0 / [(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate

Standard CAS: 98751-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98751-77-0
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
InChI
InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
InChIKey
BDKBBWGLLDEQEV-ZFRZLUBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
78.45
TPSA
89.9

LogP / Solubility

WLOGP
1.12
MLOGP
1
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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