[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate

C17H26O7 — CID 122695058

IUPAC[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate
SMILESC=CCC[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O7/c1-6-7-8-14-17(23-13(5)20)16(22-12(4)19)10(2)15(24-14)9-21-11(3)18/h6,10,14-17H,1,7-9H2,2-5H3/t10-,14+,15-,16+,17+/m1/s1
InChIKeyGZXYGHDMXSDJMX-LTDQNJCQSA-N
MW342.39 g/mol
LogP1.78
Rot. Bonds7

About [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate (PubChem CID 122695058) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate
PubChem CID122695058
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate
SMILESC=CCC[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O7/c1-6-7-8-14-17(23-13(5)20)16(22-12(4)19)10(2)15(24-14)9-21-11(3)18/h6,10,14-17H,1,7-9H2,2-5H3/t10-,14+,15-,16+,17+/m1/s1
InChIKeyGZXYGHDMXSDJMX-LTDQNJCQSA-N
XLogP1.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl 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 [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate (CID 122695058) is [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate is C=CCC[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate?
The InChIKey is GZXYGHDMXSDJMX-LTDQNJCQSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-7-8-14-17(23-13(5)20)16(22-12(4)19)10(2)15(24-14)9-21-11(3)18/h6,10,14-17H,1,7-9H2,2-5H3/t10-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate has a molecular weight of 342.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 122695058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).