[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate

C16H20O9 — CID 154721276

IUPAC[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
SMILESC#CCC1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O9/c1-6-7-12-13(21-8(2)17)14(22-9(3)18)15(23-10(4)19)16(25-12)24-11(5)20/h1,12-16H,7H2,2-5H3/t12?,13-,14?,15?,16+/m0/s1
InChIKeyPQRBJNAJCNCVPG-XDSFWISGSA-N
MW356.33 g/mol
LogP0.09
Rot. Bonds5

About [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate

[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate (PubChem CID 154721276) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
PubChem CID154721276
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
SMILESC#CCC1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O9/c1-6-7-12-13(21-8(2)17)14(22-9(3)18)15(23-10(4)19)16(25-12)24-11(5)20/h1,12-16H,7H2,2-5H3/t12?,13-,14?,15?,16+/m0/s1
InChIKeyPQRBJNAJCNCVPG-XDSFWISGSA-N
XLogP0.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate (CID 154721276) is [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate is C#CCC1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The InChIKey is PQRBJNAJCNCVPG-XDSFWISGSA-N. The full InChI is InChI=1S/C16H20O9/c1-6-7-12-13(21-8(2)17)14(22-9(3)18)15(23-10(4)19)16(25-12)24-11(5)20/h1,12-16H,7H2,2-5H3/t12?,13-,14?,15?,16+/m0/s1.
What are the key properties of [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate has a molecular weight of 356.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate is sourced from PubChem (CID 154721276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).