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

C17H28O6 — CID 53307523

IUPAC5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O
InChIInChI=1S/C17H28O6/c1-12-14(19)8-5-6-9-15(20)16(23-17(12)21)10-4-3-7-11-22-13(2)18/h5,8,12,14-16,19-20H,3-4,6-7,9-11H2,1-2H3/b8-5+/t12-,14-,15+,16-/m1/s1
InChIKeyRPIJRIYTAGVOJO-FQMFYJAASA-N
MW328.41 g/mol
LogP1.73
Rot. Bonds6

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

5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate (PubChem CID 53307523) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate.

Molecular Properties

Compound Name5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
PubChem CID53307523
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O
InChIInChI=1S/C17H28O6/c1-12-14(19)8-5-6-9-15(20)16(23-17(12)21)10-4-3-7-11-22-13(2)18/h5,8,12,14-16,19-20H,3-4,6-7,9-11H2,1-2H3/b8-5+/t12-,14-,15+,16-/m1/s1
InChIKeyRPIJRIYTAGVOJO-FQMFYJAASA-N
XLogP1.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate?
The IUPAC name of 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate (CID 53307523) is 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate.
What is the SMILES notation for 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate?
The canonical SMILES for 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate is CC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O.
What is the InChIKey of 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate?
The InChIKey is RPIJRIYTAGVOJO-FQMFYJAASA-N. The full InChI is InChI=1S/C17H28O6/c1-12-14(19)8-5-6-9-15(20)16(23-17(12)21)10-4-3-7-11-22-13(2)18/h5,8,12,14-16,19-20H,3-4,6-7,9-11H2,1-2H3/b8-5+/t12-,14-,15+,16-/m1/s1.
What are the key properties of 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate?
5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate has a molecular weight of 328.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate is sourced from PubChem (CID 53307523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).