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

C13H22O5 — CID 118909426

IUPAC[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@@H]1C(C=O)O[C@@](CC(C)(C)C)(OC=O)C[C@@H]1O
InChIInChI=1S/C13H22O5/c1-9-10(16)5-13(17-8-15,7-12(2,3)4)18-11(9)6-14/h6,8-11,16H,5,7H2,1-4H3/t9-,10-,11?,13-/m0/s1
InChIKeyQESIJLQWKJAPBK-GWENJTCBSA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds4

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

[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (PubChem CID 118909426) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
PubChem CID118909426
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@@H]1C(C=O)O[C@@](CC(C)(C)C)(OC=O)C[C@@H]1O
InChIInChI=1S/C13H22O5/c1-9-10(16)5-13(17-8-15,7-12(2,3)4)18-11(9)6-14/h6,8-11,16H,5,7H2,1-4H3/t9-,10-,11?,13-/m0/s1
InChIKeyQESIJLQWKJAPBK-GWENJTCBSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The IUPAC name of [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (CID 118909426) is [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.
What is the SMILES notation for [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The canonical SMILES for [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is C[C@@H]1C(C=O)O[C@@](CC(C)(C)C)(OC=O)C[C@@H]1O.
What is the InChIKey of [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The InChIKey is QESIJLQWKJAPBK-GWENJTCBSA-N. The full InChI is InChI=1S/C13H22O5/c1-9-10(16)5-13(17-8-15,7-12(2,3)4)18-11(9)6-14/h6,8-11,16H,5,7H2,1-4H3/t9-,10-,11?,13-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is sourced from PubChem (CID 118909426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).