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CAS 204975-45-1 4,7-ANHYDRO-2,3-DIDEOXY-7R-C-PHENYL-D-XYLO-HEPTONIC ACID, METHYL ESTER molecular structure lightbox
CAS RN: 204975-45-1

4,7-ANHYDRO-2,3-DIDEOXY-7R-C-PHENYL-D-XYLO-HEPTONIC ACID, METHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS204975-45-1
  • Purity/Analytical Methods: >99.0%
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204975-45-1 / methyl 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]propanoate

Standard CAS: 204975-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204975-45-1
Multi CAS
No
Molecular Formula
C14H18O5
Molecular Weight
266.290000
Exact Mass
266.115424
SMILES
COC(=O)CC[C@H]1[C@H]([C@@H]([C@H](O1)C2=CC=CC=C2)O)O
InChI
InChI=1S/C14H18O5/c1-18-11(15)8-7-10-12(16)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10,12-14,16-17H,7-8H2,1H3/t10-,12+,13-,14+/m0/s1
InChIKey
RUDVTXZKYPJLFH-AHLTXXRQSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.32
TPSA
75.99

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
0.4
Consensus LogP
0.64
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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