![CAS 103744-84-9 (2aS,4aβ,7aβ,7bβ)-Octahydro-3α-chloro-2H-1,7-dioxacyclopenta[cd]indene-2aβ,4β-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/103744-84-9(2).gif)
CAS RN: 103744-84-9
(2aS,4aβ,7aβ,7bβ)-Octahydro-3α-chloro-2H-1,7-dioxacyclopenta[cd]indene-2aβ,4β-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS103744-84-9
- Purity/Analytical Methods: >99.0%
103744-84-9 / (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
Rehmaglutin D | (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol | (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,6-diol
Basic Information
CAS
103744-84-9
Multi CAS
Yes
Molecular Formula
C9H13ClO4
Molecular Weight
220.650000
Exact Mass
220.050237
SMILES
C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)Cl)O
InChI
InChI=1S/C9H13ClO4/c10-7-6(11)4-1-2-13-8-5(4)9(7,12)3-14-8/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChIKey
OFZRLVSQPBQNQB-FJYMVOSHSA-N
Synonyms
Rehmaglutin D
(1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
(1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,6-diol
RefChem:178748
(2aS,4abeta,7abeta,7bbeta)-Octahydro-3alpha-chloro-2H-1,7-dioxacyclopenta[cd]indene-2abeta,4beta-diol
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.89
TPSA
58.92
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.25
XLogP3
-0.5
Consensus LogP
-0.35
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.85
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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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