[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate

C22H34O5 — CID 14806456

IUPAC[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@H](O)C[C@H]2OC(C)=O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-21,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t17-,18+,19+,20+,21+/m0/s1
InChIKeyDKLUJLHAYRSKSQ-QHSHEYJASA-N
MW378.51 g/mol
LogP4.09
Rot. Bonds5

About [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate

[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (PubChem CID 14806456) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
PubChem CID14806456
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@H](O)C[C@H]2OC(C)=O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-21,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t17-,18+,19+,20+,21+/m0/s1
InChIKeyDKLUJLHAYRSKSQ-QHSHEYJASA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.09
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'}

Analyze [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The IUPAC name of [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (CID 14806456) is [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.
What is the SMILES notation for [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The canonical SMILES for [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is CCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@H](O)C[C@H]2OC(C)=O.
What is the InChIKey of [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The InChIKey is DKLUJLHAYRSKSQ-QHSHEYJASA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-21,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t17-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is sourced from PubChem (CID 14806456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).