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CAS 27259-79-6 dimethyl spiro[3.3]heptane-2,6-dicarboxylate molecular structure lightbox
CAS RN: 27259-79-6

dimethyl spiro[3.3]heptane-2,6-dicarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS27259-79-6
  • Purity/Analytical Methods: >99.0%
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27259-79-6 / dimethyl spiro[3.3]heptane-2,6-dicarboxylate

Standard CAS: 27259-79-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27259-79-6
Multi CAS
Yes
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
InChI
InChI=1S/C11H16O4/c1-14-9(12)7-3-11(4-7)5-8(6-11)10(13)15-2/h7-8H,3-6H2,1-2H3
InChIKey
WDSRXUBJASECTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.91
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1
Consensus LogP
1.05
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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