(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane

C12H20O5 — CID 102428596

IUPAC(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane
SMILESC#C[C@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C12H20O5/c1-6-8-10(14-3)12(16-5)11(15-4)9(17-8)7-13-2/h1,8-12H,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyQRXOZJRYRZLJQC-RMPHRYRLSA-N
MW244.29 g/mol
LogP0.08
Rot. Bonds5

About (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane

(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane (PubChem CID 102428596) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane
PubChem CID102428596
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane
SMILESC#C[C@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C12H20O5/c1-6-8-10(14-3)12(16-5)11(15-4)9(17-8)7-13-2/h1,8-12H,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyQRXOZJRYRZLJQC-RMPHRYRLSA-N
XLogP0.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878
(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol
CID 12903171
3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 91701485
(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol
CID 12903172
(2R,4R,5R)-3,4-dimethoxy-2-(methoxymethyl)-5-methyloxolane
CID 174068913
(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol;hydrobromide
CID 175363710
CID 20741832
CID 20741832
(2R,3R,4S,5R,6R)-3,5-dimethoxy-2-(methoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 24744907
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798414
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798413
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]oxane
CID 101182912
4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol
CID 102320502

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane (CID 102428596) is (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane is C#C[C@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane?
The InChIKey is QRXOZJRYRZLJQC-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-8-10(14-3)12(16-5)11(15-4)9(17-8)7-13-2/h1,8-12H,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane?
(2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane has a molecular weight of 244.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-ethynyl-3,4,5-trimethoxy-6-(methoxymethyl)oxane is sourced from PubChem (CID 102428596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).