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

C15H18O5 — CID 90238431

IUPAC(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1
InChIInChI=1S/C15H18O5/c1-3-9-4-5-10(8(2)6-9)15-14(19)13(18)12(17)11(7-16)20-15/h1,4-6,11-19H,7H2,2H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyPNAHENQXSLLANZ-NIFZNCRKSA-N
MW278.30 g/mol
LogP-0.51
Rot. Bonds2

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

(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90238431) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90238431
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1
InChIInChI=1S/C15H18O5/c1-3-9-4-5-10(8(2)6-9)15-14(19)13(18)12(17)11(7-16)20-15/h1,4-6,11-19H,7H2,2H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyPNAHENQXSLLANZ-NIFZNCRKSA-N
XLogP-0.51
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90238431) is (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is C#Cc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PNAHENQXSLLANZ-NIFZNCRKSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-9-4-5-10(8(2)6-9)15-14(19)13(18)12(17)11(7-16)20-15/h1,4-6,11-19H,7H2,2H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 278.30 g/mol, XLogP of -0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90238431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).