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

C16H20O9 — CID 44544633

IUPAC[(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
SMILESC#CCC1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](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?/m1/s1
InChIKeyPQRBJNAJCNCVPG-PQARUHEFSA-N
MW356.33 g/mol
LogP0.09
Rot. Bonds5

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

[(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate (PubChem CID 44544633) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
PubChem CID44544633
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
SMILESC#CCC1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](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?/m1/s1
InChIKeyPQRBJNAJCNCVPG-PQARUHEFSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate (CID 44544633) is [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate is C#CCC1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
The InChIKey is PQRBJNAJCNCVPG-PQARUHEFSA-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?/m1/s1.
What are the key properties of [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate?
[(3R,4R,5S)-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 [(3R,4R,5S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate is sourced from PubChem (CID 44544633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).