[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate

C13H22O6 — CID 118909442

IUPAC[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@H]1C(O)C[C@@](OC=O)(OCC(C)(C)C)OC1C=O
InChIInChI=1S/C13H22O6/c1-9-10(16)5-13(18-8-15,19-11(9)6-14)17-7-12(2,3)4/h6,8-11,16H,5,7H2,1-4H3/t9-,10?,11?,13-/m0/s1
InChIKeyPONCPZXQLRJCGQ-YUVKLTJASA-N
MW274.31 g/mol
LogP0.86
Rot. Bonds5

About [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate

[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (PubChem CID 118909442) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.

Molecular Properties

Compound Name[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
PubChem CID118909442
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@H]1C(O)C[C@@](OC=O)(OCC(C)(C)C)OC1C=O
InChIInChI=1S/C13H22O6/c1-9-10(16)5-13(18-8-15,19-11(9)6-14)17-7-12(2,3)4/h6,8-11,16H,5,7H2,1-4H3/t9-,10?,11?,13-/m0/s1
InChIKeyPONCPZXQLRJCGQ-YUVKLTJASA-N
XLogP0.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The IUPAC name of [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (CID 118909442) is [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.
What is the SMILES notation for [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The canonical SMILES for [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is C[C@H]1C(O)C[C@@](OC=O)(OCC(C)(C)C)OC1C=O.
What is the InChIKey of [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The InChIKey is PONCPZXQLRJCGQ-YUVKLTJASA-N. The full InChI is InChI=1S/C13H22O6/c1-9-10(16)5-13(18-8-15,19-11(9)6-14)17-7-12(2,3)4/h6,8-11,16H,5,7H2,1-4H3/t9-,10?,11?,13-/m0/s1.
What are the key properties of [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate has a molecular weight of 274.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is sourced from PubChem (CID 118909442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).