2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol

C13H18O5 — CID 123471125

IUPAC2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
SMILESCc1cccc(C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H18O5/c1-7-3-2-4-8(5-7)13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3
InChIKeyWQSMFBRTUOFABS-UHFFFAOYSA-N
MW254.28 g/mol
LogP-0.49
Rot. Bonds2

About 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol (PubChem CID 123471125) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
PubChem CID123471125
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
SMILESCc1cccc(C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H18O5/c1-7-3-2-4-8(5-7)13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3
InChIKeyWQSMFBRTUOFABS-UHFFFAOYSA-N
XLogP-0.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol (CID 123471125) is 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol is Cc1cccc(C2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol?
The InChIKey is WQSMFBRTUOFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-3-2-4-8(5-7)13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol has a molecular weight of 254.28 g/mol, XLogP of -0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol is sourced from PubChem (CID 123471125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).