[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate

C13H23O9P — CID 90339217

IUPAC[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate
SMILESCCOP(=O)(CO[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)O1)OCC
InChIInChI=1S/C13H23O9P/c1-5-18-23(16,19-6-2)8-17-12-7-11(20-9(3)14)13(22-12)21-10(4)15/h11-13H,5-8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyHKHCGYLYCLDCTN-RWMBFGLXSA-N
MW354.29 g/mol
LogP1.79
Rot. Bonds9

About [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate

[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate (PubChem CID 90339217) has the molecular formula C13H23O9P and a molecular weight of 354.29 g/mol. Its IUPAC name is [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate
PubChem CID90339217
Molecular FormulaC13H23O9P
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC Name[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate
SMILESCCOP(=O)(CO[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)O1)OCC
InChIInChI=1S/C13H23O9P/c1-5-18-23(16,19-6-2)8-17-12-7-11(20-9(3)14)13(22-12)21-10(4)15/h11-13H,5-8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyHKHCGYLYCLDCTN-RWMBFGLXSA-N
XLogP1.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate (CID 90339217) is [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate is CCOP(=O)(CO[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)O1)OCC.
What is the InChIKey of [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate?
The InChIKey is HKHCGYLYCLDCTN-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H23O9P/c1-5-18-23(16,19-6-2)8-17-12-7-11(20-9(3)14)13(22-12)21-10(4)15/h11-13H,5-8H2,1-4H3/t11-,12-,13+/m0/s1.
What are the key properties of [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate?
[(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate has a molecular weight of 354.29 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-acetyloxy-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] acetate is sourced from PubChem (CID 90339217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).