[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate

C14H22O6 — CID 102428602

IUPAC[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate
SMILESCC#C[C@H]1O[C@H](COC(C)=O)[C@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H22O6/c1-6-7-10-12(16-3)14(18-5)13(17-4)11(20-10)8-19-9(2)15/h10-14H,8H2,1-5H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyDSIUXBATNNQAEK-PEBLQZBPSA-N
MW286.32 g/mol
LogP0.39
Rot. Bonds5

About [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate (PubChem CID 102428602) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate
PubChem CID102428602
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate
SMILESCC#C[C@H]1O[C@H](COC(C)=O)[C@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H22O6/c1-6-7-10-12(16-3)14(18-5)13(17-4)11(20-10)8-19-9(2)15/h10-14H,8H2,1-5H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyDSIUXBATNNQAEK-PEBLQZBPSA-N
XLogP0.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-methoxyoxan-2-yl]methyl acetate
CID 22974878
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate (CID 102428602) is [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate is CC#C[C@H]1O[C@H](COC(C)=O)[C@H](OC)[C@H](OC)[C@H]1OC.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate?
The InChIKey is DSIUXBATNNQAEK-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-7-10-12(16-3)14(18-5)13(17-4)11(20-10)8-19-9(2)15/h10-14H,8H2,1-5H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate has a molecular weight of 286.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-prop-1-ynyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102428602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).