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CAS 3969-59-3 1,2:3,4:5,6-TRI-O-ISOPROPYLIDENE-D-MANNITOL molecular structure lightbox
CAS RN: 3969-59-3

1,2:3,4:5,6-TRI-O-ISOPROPYLIDENE-D-MANNITOL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3969-59-3
  • Purity/Analytical Methods: >99.0%
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3969-59-3 / 4,5-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane

Standard CAS: 3969-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3969-59-3
Multi CAS
Yes
Molecular Formula
C15H26O6
Molecular Weight
302.360000
Exact Mass
302.172939
InChI
InChI=1S/C15H26O6/c1-13(2)16-7-9(18-13)11-12(21-15(5,6)20-11)10-8-17-14(3,4)19-10/h9-12H,7-8H2,1-6H3
InChIKey
CKECEWYVEGPMPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
73.63
TPSA
55.38

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.1
Consensus LogP
1.5
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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