[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C13H19O6P — CID 101361053

IUPAC[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCc1ccc(C)c([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c1
InChIInChI=1S/C13H19O6P/c1-8-3-4-9(2)10(5-8)11-6-12(13(7-14)18-11)19-20(15,16)17/h3-5,11-14H,6-7H2,1-2H3,(H2,15,16,17)/t11-,12+,13-/m1/s1
InChIKeyKJTYDGKLKKQDSC-FRRDWIJNSA-N
MW302.26 g/mol
LogP1.60
Rot. Bonds4

About [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 101361053) has the molecular formula C13H19O6P and a molecular weight of 302.26 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID101361053
Molecular FormulaC13H19O6P
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCc1ccc(C)c([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c1
InChIInChI=1S/C13H19O6P/c1-8-3-4-9(2)10(5-8)11-6-12(13(7-14)18-11)19-20(15,16)17/h3-5,11-14H,6-7H2,1-2H3,(H2,15,16,17)/t11-,12+,13-/m1/s1
InChIKeyKJTYDGKLKKQDSC-FRRDWIJNSA-N
XLogP1.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 101361053) is [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Cc1ccc(C)c([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c1.
What is the InChIKey of [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is KJTYDGKLKKQDSC-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H19O6P/c1-8-3-4-9(2)10(5-8)11-6-12(13(7-14)18-11)19-20(15,16)17/h3-5,11-14H,6-7H2,1-2H3,(H2,15,16,17)/t11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 302.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 101361053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).