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

C22H32O5 — CID 14806452

IUPAC[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCC/C=C\C[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/C22H32O5/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/h4-5,7-8,13-14,17-21,24H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyLTMBGQJVTKVARP-QVZZOSNCSA-N
MW376.49 g/mol
LogP3.87
Rot. Bonds4

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

[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (PubChem CID 14806452) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
PubChem CID14806452
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCC/C=C\C[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/C22H32O5/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/h4-5,7-8,13-14,17-21,24H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyLTMBGQJVTKVARP-QVZZOSNCSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-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,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The IUPAC name of [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (CID 14806452) is [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.
What is the SMILES notation for [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The canonical SMILES for [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is CC/C=C\C[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,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The InChIKey is LTMBGQJVTKVARP-QVZZOSNCSA-N. The full InChI is InChI=1S/C22H32O5/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/h4-5,7-8,13-14,17-21,24H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of [(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.87, 4 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,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is sourced from PubChem (CID 14806452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).