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CAS 155488-34-9 1,9-Caryolanediol 9-acetate molecular structure lightbox
CAS RN: 155488-34-9

1,9-Caryolanediol 9-acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS155488-34-9
  • Purity/Analytical Methods: >99.0%
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155488-34-9 / [(1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyl-9-tricyclo[6.3.1.02,5]dodecanyl] acetate

Standard CAS: 155488-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155488-34-9
Multi CAS
No
Molecular Formula
C17H28O3
Molecular Weight
280.400000
Exact Mass
280.203845
SMILES
CC(=O)O[C@H]1CC[C@]2(C[C@@]1(CC[C@@H]3[C@@H]2CC3(C)C)C)O
InChI
InChI=1S/C17H28O3/c1-11(18)20-14-6-8-17(19)10-16(14,4)7-5-12-13(17)9-15(12,2)3/h12-14,19H,5-10H2,1-4H3/t12-,13+,14+,16+,17-/m1/s1
InChIKey
LRFYCTLMXJJJHZ-UAHISNFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.07
TPSA
46.53

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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