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CAS 85846-80-6 (3aR,6R,6aR)-6-(benzyloxyMethyl)-2,2-diMethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one molecular structure lightbox
CAS RN: 85846-80-6

(3aR,6R,6aR)-6-(benzyloxyMethyl)-2,2-diMethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one

  • Product code: SSC-194491
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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 85846-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

85846-80-6 / 2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

Standard CAS: 85846-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85846-80-6
Multi CAS
Yes
Molecular Formula
C15H18O5
Molecular Weight
278.300000
Exact Mass
278.115424
InChI
InChI=1S/C15H18O5/c1-15(2)19-12-11(18-14(16)13(12)20-15)9-17-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKey
HTBWOOVHGLNZBX-JHJVBQTASA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.8
TPSA
53.99

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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