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CAS 70550-73-1 (1R,3aR,7aR)-1-((R)-6-hydroxy-6-Methylheptan-2-yl)-7a-Methylhexahydro-1H-inden-4(2H)-one molecular structure lightbox
CAS RN: 70550-73-1

(1R,3aR,7aR)-1-((R)-6-hydroxy-6-Methylheptan-2-yl)-7a-Methylhexahydro-1H-inden-4(2H)-one

  • Product code: SSC-180316
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 70550-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

70550-73-1 / (1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

Standard CAS: 70550-73-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70550-73-1
Multi CAS
Yes
Molecular Formula
C18H32O2
Molecular Weight
280.400000
Exact Mass
280.240230
InChI
InChI=1S/C18H32O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-15,20H,5-12H2,1-4H3/t13-,14-,15+,18-/m1/s1
InChIKey
GUXYSEJEKDEKNZ-ZXFNITATSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.49
TPSA
37.3

LogP / Solubility

WLOGP
4.35
MLOGP
3.84
XLogP3
4.2
Consensus LogP
4.13
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly 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)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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