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CAS 51716-62-2 Spiro[1,3-dioxolane-2,2′(1’H)-pentalen]-5′(3’H)-one, tetrahydro-, (3’aR,6’aS)-rel- molecular structure lightbox
CAS RN: 51716-62-2

Spiro[1,3-dioxolane-2,2′(1’H)-pentalen]-5′(3’H)-one, tetrahydro-, (3’aR,6’aS)-rel-

  • Product code: SSC-158659
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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 51716-62-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

51716-62-2 / (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one

Standard CAS: 51716-62-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51716-62-2
Multi CAS
Yes
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-8H,1-6H2/t7-,8+
InChIKey
WWAYLSXXLXIQNN-OCAPTIKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
H-bond acceptors
3
Molar refractivity
45.09
TPSA
35.53

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.1
Consensus LogP
0.73
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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