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

C13H22O5 — CID 165054522

IUPAC[(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@H]1C(O)C[C@](CC(C)(C)C)(OC=O)OC1C=O
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-YUVKLTJASA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds4

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

[(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (PubChem CID 165054522) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.

Molecular Properties

Compound Name[(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
PubChem CID165054522
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
SMILESC[C@H]1C(O)C[C@](CC(C)(C)C)(OC=O)OC1C=O
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-YUVKLTJASA-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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Related Compounds

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249807
methyl (2S,4S,5R)-6-[(2R,3R)-3-hydroxypentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083950
methyl (2S,4S,5R)-6-[(2R,3S)-3-hydroxypentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083960
methyl (2S,4R,5R)-6-[(2R,3S)-3-hydroxypentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028302
methyl (2S,4R,5R)-6-[(2R,3R)-3-hydroxypentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028303
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethylbutanoic acid
CID 87488819
methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
CID 89441148
2-(6-Formyl-2,2-dimethyl-1,3-dioxan-4-yl)-3,3-dimethylbutanoic acid
CID 90906595
4-Hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
CID 91135529
[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 118909426
[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 118909442
6-[2-(2-Hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 123291310

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The IUPAC name of [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate (CID 165054522) is [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate.
What is the SMILES notation for [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The canonical SMILES for [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is C[C@H]1C(O)C[C@](CC(C)(C)C)(OC=O)OC1C=O.
What is the InChIKey of [(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
The InChIKey is QESIJLQWKJAPBK-YUVKLTJASA-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,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate?
[(2S,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,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate is sourced from PubChem (CID 165054522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).