(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol

C10H12O4 — CID 131002864

IUPAC(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#C[C@H]1[C@H](O)[C@H](O)[C@H](C#C)O[C@@H]1CO
InChIInChI=1S/C10H12O4/c1-3-6-8(5-11)14-7(4-2)10(13)9(6)12/h1-2,6-13H,5H2/t6-,7+,8-,9+,10-/m1/s1
InChIKeyKGWCVFUVHYJZAZ-MQIGXGKASA-N
MW196.20 g/mol
LogP-1.65
Rot. Bonds1

About (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol

(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 131002864) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID131002864
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#C[C@H]1[C@H](O)[C@H](O)[C@H](C#C)O[C@@H]1CO
InChIInChI=1S/C10H12O4/c1-3-6-8(5-11)14-7(4-2)10(13)9(6)12/h1-2,6-13H,5H2/t6-,7+,8-,9+,10-/m1/s1
InChIKeyKGWCVFUVHYJZAZ-MQIGXGKASA-N
XLogP-1.65
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-1.65
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-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
CID 161280575
6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 144652826
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 130990439
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol (CID 131002864) is (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol is C#C[C@H]1[C@H](O)[C@H](O)[C@H](C#C)O[C@@H]1CO.
What is the InChIKey of (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is KGWCVFUVHYJZAZ-MQIGXGKASA-N. The full InChI is InChI=1S/C10H12O4/c1-3-6-8(5-11)14-7(4-2)10(13)9(6)12/h1-2,6-13H,5H2/t6-,7+,8-,9+,10-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 196.20 g/mol, XLogP of -1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 131002864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).