[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate

C17H28O6 — CID 53307441

IUPAC[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/CC[C@H](O)[C@@H](CCC[C@H](C)O)OC(=O)[C@@H]1C
InChIInChI=1S/C17H28O6/c1-11(18)7-6-10-16-14(20)8-4-5-9-15(22-13(3)19)12(2)17(21)23-16/h5,9,11-12,14-16,18,20H,4,6-8,10H2,1-3H3/b9-5+/t11-,12+,14-,15+,16+/m0/s1
InChIKeyONOZVJYZKJMWKR-RJLSGXJCSA-N
MW328.41 g/mol
LogP1.73
Rot. Bonds5

About [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate

[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (PubChem CID 53307441) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
PubChem CID53307441
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/CC[C@H](O)[C@@H](CCC[C@H](C)O)OC(=O)[C@@H]1C
InChIInChI=1S/C17H28O6/c1-11(18)7-6-10-16-14(20)8-4-5-9-15(22-13(3)19)12(2)17(21)23-16/h5,9,11-12,14-16,18,20H,4,6-8,10H2,1-3H3/b9-5+/t11-,12+,14-,15+,16+/m0/s1
InChIKeyONOZVJYZKJMWKR-RJLSGXJCSA-N
XLogP1.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The IUPAC name of [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (CID 53307441) is [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.
What is the SMILES notation for [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The canonical SMILES for [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is CC(=O)O[C@@H]1/C=C/CC[C@H](O)[C@@H](CCC[C@H](C)O)OC(=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The InChIKey is ONOZVJYZKJMWKR-RJLSGXJCSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(18)7-6-10-16-14(20)8-4-5-9-15(22-13(3)19)12(2)17(21)23-16/h5,9,11-12,14-16,18,20H,4,6-8,10H2,1-3H3/b9-5+/t11-,12+,14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
[(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6E,8R,9R)-3-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is sourced from PubChem (CID 53307441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).