[email protected]
CAS 104333-83-7 Dimethyl (2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartrate molecular structure lightbox
CAS RN: 104333-83-7

Dimethyl (2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartrate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251220 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTP1189
GET A QUOTE

104333-83-7 / dimethyl (4R,5R)-2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

(2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartaric Acid Dimethyl Ester | Dimethyl (4R,5R)-2-Methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate | Dimethyl (2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartrate

Standard CAS: 104333-83-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104333-83-7
Multi CAS
Yes
Molecular Formula
C14H16O6
Molecular Weight
280.270000
Exact Mass
280.094688
SMILES
CC1(O[C@H]([C@@H](O1)C(=O)OC)C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C14H16O6/c1-14(9-7-5-4-6-8-9)19-10(12(15)17-2)11(20-14)13(16)18-3/h4-8,10-11H,1-3H3/t10-,11-/m1/s1
InChIKey
XFSCUQFGXSPZCK-GHMZBOCLSA-N
Synonyms
(2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartaric Acid Dimethyl Ester Dimethyl (4R,5R)-2-Methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate Dimethyl (2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartrate MFCD00191680 (4R,5R)-dimethyl 2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
67.57
TPSA
71.06

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
1.4
Consensus LogP
1.09
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us