[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate

C17H22O6 — CID 178003313

IUPAC[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
SMILESCCC1CC(OC(C)=O)CC(Oc2ccc(CO)cc2C=O)O1
InChIInChI=1S/C17H22O6/c1-3-14-7-15(21-11(2)20)8-17(22-14)23-16-5-4-12(9-18)6-13(16)10-19/h4-6,10,14-15,17-18H,3,7-9H2,1-2H3
InChIKeyMAZFDDCOGDUQIB-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.22
Rot. Bonds6

About [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate

[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate (PubChem CID 178003313) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
PubChem CID178003313
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
SMILESCCC1CC(OC(C)=O)CC(Oc2ccc(CO)cc2C=O)O1
InChIInChI=1S/C17H22O6/c1-3-14-7-15(21-11(2)20)8-17(22-14)23-16-5-4-12(9-18)6-13(16)10-19/h4-6,10,14-15,17-18H,3,7-9H2,1-2H3
InChIKeyMAZFDDCOGDUQIB-UHFFFAOYSA-N
XLogP2.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
CID 145318585
acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
2-ethyl-5-(hydroxymethyl)benzaldehyde
CID 131311847
CID 145317547
CID 145317547
[2-(fluoromethyl)-6-propoxyoxan-4-yl] acetate
CID 166546051
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
[2-methoxy-6-(methoxymethyl)oxan-4-yl] acetate
CID 129275610
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate?
The IUPAC name of [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate (CID 178003313) is [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate.
What is the SMILES notation for [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate?
The canonical SMILES for [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate is CCC1CC(OC(C)=O)CC(Oc2ccc(CO)cc2C=O)O1.
What is the InChIKey of [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate?
The InChIKey is MAZFDDCOGDUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-3-14-7-15(21-11(2)20)8-17(22-14)23-16-5-4-12(9-18)6-13(16)10-19/h4-6,10,14-15,17-18H,3,7-9H2,1-2H3.
What are the key properties of [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate?
[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 178003313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).