(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

C18H27IO3 — CID 11177551

IUPAC(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
SMILESCC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](I)C[C@H]21
InChIInChI=1S/C18H27IO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKeyUCAGXEGCTCFHPD-ZZIRVTTQSA-N
MW418.32 g/mol
LogP4.19
Rot. Bonds1

About (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one (PubChem CID 11177551) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one.

Molecular Properties

Compound Name(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
PubChem CID11177551
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Name(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
SMILESCC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](I)C[C@H]21
InChIInChI=1S/C18H27IO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKeyUCAGXEGCTCFHPD-ZZIRVTTQSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The IUPAC name of (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one (CID 11177551) is (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one.
What is the SMILES notation for (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The canonical SMILES for (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one is CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](I)C[C@H]21.
What is the InChIKey of (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The InChIKey is UCAGXEGCTCFHPD-ZZIRVTTQSA-N. The full InChI is InChI=1S/C18H27IO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one has a molecular weight of 418.32 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one is sourced from PubChem (CID 11177551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).