[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate

C16H22O9 — CID 134578071

IUPAC[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)C1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12?,13-,14-,15+,16?/m1/s1
InChIKeyKTFUEZXLUSQPQL-PQARUHEFSA-N
MW358.34 g/mol
LogP0.65
Rot. Bonds5

About [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate

[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate (PubChem CID 134578071) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
PubChem CID134578071
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)C1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12?,13-,14-,15+,16?/m1/s1
InChIKeyKTFUEZXLUSQPQL-PQARUHEFSA-N
XLogP0.65
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate (CID 134578071) is [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate is C=C(C)C1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The InChIKey is KTFUEZXLUSQPQL-PQARUHEFSA-N. The full InChI is InChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12?,13-,14-,15+,16?/m1/s1.
What are the key properties of [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate has a molecular weight of 358.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate is sourced from PubChem (CID 134578071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).