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CAS 104975-02-2 3-Acetoxy-4,7(11)-cadinadien-8-one molecular structure lightbox
CAS RN: 104975-02-2

3-Acetoxy-4,7(11)-cadinadien-8-one

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Batchno.20250206 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104975-02-2
  • Purity/Analytical Methods: >99.0%
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104975-02-2 / [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate

3-Acetoxy-4,7(11)-cadinadien-8-one | [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate | orb1683626

Standard CAS: 104975-02-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104975-02-2
Multi CAS
Yes
Molecular Formula
C17H24O3
Molecular Weight
276.400000
Exact Mass
276.172545
SMILES
C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1C[C@@H](C(=C2)C)OC(=O)C
InChI
InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1
InChIKey
HIEJMYXUMUNVKS-NCFRWKGYSA-N
Synonyms
3-Acetoxy-4,7(11)-cadinadien-8-one [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate orb1683626 2(1H)-Naphthalenone,6-(acetyloxy)-3,4,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethylidene)-,[4R-(4alpha,4aalpha,6beta,8aalpha)]- AKOS032948728

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
78.07
TPSA
43.37

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-1.96

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
3.5

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