(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol

C16H16O4 — CID 134570399

IUPAC(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESC#Cc1ccc(C#CC2O[C@H](CO)[C@@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C16H16O4/c1-2-11-3-5-12(6-4-11)7-8-15-13(18)9-14(19)16(10-17)20-15/h1,3-6,13-19H,9-10H2/t13-,14-,15?,16+/m0/s1
InChIKeyLYSVGDBKLVEAKP-FCMBSTCGSA-N
MW272.30 g/mol
LogP-0.11
Rot. Bonds1

About (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol

(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134570399) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134570399
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESC#Cc1ccc(C#CC2O[C@H](CO)[C@@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C16H16O4/c1-2-11-3-5-12(6-4-11)7-8-15-13(18)9-14(19)16(10-17)20-15/h1,3-6,13-19H,9-10H2/t13-,14-,15?,16+/m0/s1
InChIKeyLYSVGDBKLVEAKP-FCMBSTCGSA-N
XLogP-0.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941
2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol
CID 22897703
(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-[2-[4-[2-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 144652743
(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652672
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
2-(hydroxymethyl)-5-sulfanyloxolan-3-ol
CID 123868889
(2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 134570579
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
2-(hydroxymethyl)-6-[2-[9-hydroxy-9-methyl-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxane-3,4,5-triol
CID 123230484

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134570399) is (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol is C#Cc1ccc(C#CC2O[C@H](CO)[C@@H](O)C[C@@H]2O)cc1.
What is the InChIKey of (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is LYSVGDBKLVEAKP-FCMBSTCGSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-11-3-5-12(6-4-11)7-8-15-13(18)9-14(19)16(10-17)20-15/h1,3-6,13-19H,9-10H2/t13-,14-,15?,16+/m0/s1.
What are the key properties of (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol?
(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 272.30 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134570399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).