![CAS 1193523-95-3 (S)-7-Hydroxy-1,4-dioxaspiro[4.5]decan-8-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1193523-95-3.gif)
CAS RN: 1193523-95-3
(S)-7-Hydroxy-1,4-dioxaspiro[4.5]decan-8-one
- Product code: SSC-019915
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: 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1193523-95-3 / (7S)-7-hydroxy-1,4-dioxaspiro[4.5]decan-8-one
7-hydroxy-1,4-dioxaspiro[4.5]decan-8-one | SCHEMBL1603148 | 1,4-DIOXASPIRO[4.5]DECAN-8-ONE, 7-HYDROXY-
Basic Information
CAS
1193523-95-3
Multi CAS
Yes
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
C1CC2(C[C@@H](C1=O)O)OCCO2
InChI
InChI=1S/C8H12O4/c9-6-1-2-8(5-7(6)10)11-3-4-12-8/h7,10H,1-5H2/t7-/m0/s1
InChIKey
OVTNSAGYNLKXNZ-ZETCQYMHSA-N
Synonyms
7-hydroxy-1,4-dioxaspiro[4.5]decan-8-one
SCHEMBL1603148
1,4-DIOXASPIRO[4.5]DECAN-8-ONE, 7-HYDROXY-
SB47324
G88388
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.5
TPSA
55.76
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.14
XLogP3
-0.7
Consensus LogP
-0.33
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very 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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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