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

C17H28O5 — CID 139584849

IUPAC[(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C\CC[C@@H]1O
InChIInChI=1S/C17H28O5/c1-4-5-6-11-16-14(19)9-7-8-10-15(21-13(3)18)12(2)17(20)22-16/h8,10,12,14-16,19H,4-7,9,11H2,1-3H3/b10-8-/t12-,14+,15-,16-/m1/s1
InChIKeyMIEWCUANQVMLSO-NWWHCMDPSA-N
MW312.41 g/mol
LogP2.76
Rot. Bonds5

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

[(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (PubChem CID 139584849) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
PubChem CID139584849
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C\CC[C@@H]1O
InChIInChI=1S/C17H28O5/c1-4-5-6-11-16-14(19)9-7-8-10-15(21-13(3)18)12(2)17(20)22-16/h8,10,12,14-16,19H,4-7,9,11H2,1-3H3/b10-8-/t12-,14+,15-,16-/m1/s1
InChIKeyMIEWCUANQVMLSO-NWWHCMDPSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The IUPAC name of [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (CID 139584849) is [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.
What is the SMILES notation for [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The canonical SMILES for [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is CCCCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C\CC[C@@H]1O.
What is the InChIKey of [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The InChIKey is MIEWCUANQVMLSO-NWWHCMDPSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-11-16-14(19)9-7-8-10-15(21-13(3)18)12(2)17(20)22-16/h8,10,12,14-16,19H,4-7,9,11H2,1-3H3/b10-8-/t12-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
[(2R,3S,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-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,6Z,8R,9R)-3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is sourced from PubChem (CID 139584849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).