[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate

C14H20O5 — CID 135037241

IUPAC[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate
SMILESC#C[C@H](C)[C@H]1O[C@@H](OC(C)=O)[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O5/c1-6-8(2)13-12(17-10(4)15)7-9(3)14(19-13)18-11(5)16/h1,8-9,12-14H,7H2,2-5H3/t8-,9-,12-,13+,14+/m0/s1
InChIKeyIZCOXPJBFWDVLC-XXINRUCKSA-N
MW268.31 g/mol
LogP1.50
Rot. Bonds3

About [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate

[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate (PubChem CID 135037241) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate
PubChem CID135037241
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate
SMILESC#C[C@H](C)[C@H]1O[C@@H](OC(C)=O)[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O5/c1-6-8(2)13-12(17-10(4)15)7-9(3)14(19-13)18-11(5)16/h1,8-9,12-14H,7H2,2-5H3/t8-,9-,12-,13+,14+/m0/s1
InChIKeyIZCOXPJBFWDVLC-XXINRUCKSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062038
[(4S,5S)-2-acetyloxy-6-[(1S)-1-fluoropropyl]-4,5-dimethyloxan-3-yl] acetate
CID 159672029
[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate
CID 167552822
2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
CID 11266964
[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 134974301
[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
CID 154721276
(6-Methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-propan-2-yloxan-4-yl] acetate
CID 44544431
[(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
CID 44544633
(6-Ethyl-2-methoxy-4,5-dimethyloxan-3-yl) acetate
CID 57921055
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-methoxyethoxy)-5-methyloxan-3-yl] acetate
CID 58062028

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate (CID 135037241) is [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate is C#C[C@H](C)[C@H]1O[C@@H](OC(C)=O)[C@@H](C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate?
The InChIKey is IZCOXPJBFWDVLC-XXINRUCKSA-N. The full InChI is InChI=1S/C14H20O5/c1-6-8(2)13-12(17-10(4)15)7-9(3)14(19-13)18-11(5)16/h1,8-9,12-14H,7H2,2-5H3/t8-,9-,12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate?
[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 135037241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).