[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid

C11H17O11P — CID 67611960

IUPAC[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
SMILESCC(=O)O[C@@H]1[C@@H](CO)O[C@@](OC(C)=O)(P(=O)(O)O)[C@H]1OC(C)=O
InChIInChI=1S/C11H17O11P/c1-5(13)19-9-8(4-12)22-11(21-7(3)15,23(16,17)18)10(9)20-6(2)14/h8-10,12H,4H2,1-3H3,(H2,16,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyBCJTZUUREXXHDD-CHWFTXMASA-N
MW356.22 g/mol
LogP-1.36
Rot. Bonds5

About [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid

[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid (PubChem CID 67611960) has the molecular formula C11H17O11P and a molecular weight of 356.22 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
PubChem CID67611960
Molecular FormulaC11H17O11P
Molecular Weight356.22 g/mol
Exact Mass356.05
IUPAC Name[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
SMILESCC(=O)O[C@@H]1[C@@H](CO)O[C@@](OC(C)=O)(P(=O)(O)O)[C@H]1OC(C)=O
InChIInChI=1S/C11H17O11P/c1-5(13)19-9-8(4-12)22-11(21-7(3)15,23(16,17)18)10(9)20-6(2)14/h8-10,12H,4H2,1-3H3,(H2,16,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyBCJTZUUREXXHDD-CHWFTXMASA-N
XLogP-1.36
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 118855935
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate
CID 21140345
[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate
CID 139686852
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid
CID 91063358
[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
CID 141343269
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 70192411
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid (CID 67611960) is [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid is CC(=O)O[C@@H]1[C@@H](CO)O[C@@](OC(C)=O)(P(=O)(O)O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The InChIKey is BCJTZUUREXXHDD-CHWFTXMASA-N. The full InChI is InChI=1S/C11H17O11P/c1-5(13)19-9-8(4-12)22-11(21-7(3)15,23(16,17)18)10(9)20-6(2)14/h8-10,12H,4H2,1-3H3,(H2,16,17,18)/t8-,9-,10+,11-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid has a molecular weight of 356.22 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid is sourced from PubChem (CID 67611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).