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

C17H28O5 — CID 162868137

IUPAC[(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyQHXMFFURBASZNH-DMRZNYOFSA-N
MW312.41 g/mol
LogP2.76
Rot. Bonds5

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

[(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate (PubChem CID 162868137) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
PubChem CID162868137
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyQHXMFFURBASZNH-DMRZNYOFSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Seimatopolide A
CID 57409555
Seimatopolide B
CID 57409556
Phomolide G
CID 60170893
Phomolide H
CID 102227123
Cytospolide E
CID 102458903
(5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 23786306
(2R,4S,5R,6E,8S)-2-heptyl-4,5,8-trihydroxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 49788509
Cytospolide F
CID 53307440
Cytospolide G
CID 53307441
Cytospolide H
CID 53307442
Cytospolide I
CID 53307522
Cytospolide J
CID 53307523

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The IUPAC name of [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate (CID 162868137) is [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The canonical SMILES for [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate is CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The InChIKey is QHXMFFURBASZNH-DMRZNYOFSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/t12-,14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
[(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate is sourced from PubChem (CID 162868137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).