ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol

C17H30O5 — CID 164565492

IUPACethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
SMILESCC.CC.Cc1ccc(OC2CC(O)C(O)C(CO)O2)cc1
InChIInChI=1S/C13H18O5.2C2H6/c1-8-2-4-9(5-3-8)17-12-6-10(15)13(16)11(7-14)18-12;2*1-2/h2-5,10-16H,6-7H2,1H3;2*1-2H3
InChIKeySIFHOTBVQKLCDJ-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.26
Rot. Bonds3

About ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol

ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol (PubChem CID 164565492) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
PubChem CID164565492
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
SMILESCC.CC.Cc1ccc(OC2CC(O)C(O)C(CO)O2)cc1
InChIInChI=1S/C13H18O5.2C2H6/c1-8-2-4-9(5-3-8)17-12-6-10(15)13(16)11(7-14)18-12;2*1-2/h2-5,10-16H,6-7H2,1H3;2*1-2H3
InChIKeySIFHOTBVQKLCDJ-UHFFFAOYSA-N
XLogP2.26
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol?
The IUPAC name of ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol (CID 164565492) is ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol.
What is the SMILES notation for ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol?
The canonical SMILES for ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol is CC.CC.Cc1ccc(OC2CC(O)C(O)C(CO)O2)cc1.
What is the InChIKey of ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol?
The InChIKey is SIFHOTBVQKLCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5.2C2H6/c1-8-2-4-9(5-3-8)17-12-6-10(15)13(16)11(7-14)18-12;2*1-2/h2-5,10-16H,6-7H2,1H3;2*1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol?
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol has a molecular weight of 314.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol is sourced from PubChem (CID 164565492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).