(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol

C7H10O5 — CID 130466601

IUPAC(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
SMILESC#CC1OC(O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3?,4-,5+,6?,7?/m1/s1
InChIKeyCZNHMTJHTGBOTL-UWOHFWNMSA-N
MW174.15 g/mol
LogP-2.58
Rot. Bonds

About (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol

(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol (PubChem CID 130466601) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
PubChem CID130466601
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
SMILESC#CC1OC(O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3?,4-,5+,6?,7?/m1/s1
InChIKeyCZNHMTJHTGBOTL-UWOHFWNMSA-N
XLogP-2.58
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile
CID 66728010
(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 131002864
(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
(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 88893455
(3S,4S)-oxolane-2,3,4,5-tetrol
CID 89085944
[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
CID 162172860
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 144652826
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 87171059
(3R,4R,5R,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 90472741
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol?
The IUPAC name of (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol (CID 130466601) is (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol.
What is the SMILES notation for (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol?
The canonical SMILES for (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol is C#CC1OC(O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol?
The InChIKey is CZNHMTJHTGBOTL-UWOHFWNMSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3?,4-,5+,6?,7?/m1/s1.
What are the key properties of (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol?
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol has a molecular weight of 174.15 g/mol, XLogP of -2.58, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6-ethynyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 130466601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).