CAS RN: 17092-92-1
Dihydroactinidiolide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS17092-92-1
- Purity/Analytical Methods: >99.0%
17092-92-1 / (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
Basic Information
CAS
17092-92-1
Multi CAS
No
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
SMILES
C[C@@]12CCCC(C1=CC(=O)O2)(C)C
InChI
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1
InChIKey
IMKHDCBNRDRUEB-LLVKDONJSA-N
Physical Properties
Density
1.051-1.058
Physical Description
Clear, colourless liquid; musky or coumarin-like aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.73
H-bond acceptors
2
Molar refractivity
50.21
TPSA
26.3
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (99.3%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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