(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane

C18H27IO2 — CID 101063729

IUPAC(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
SMILESC#CC[C@@H](/C=C(\C)CCC=C(C)C)O[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C18H27IO2/c1-5-8-16(13-15(4)10-6-9-14(2)3)21-18-17(19)11-7-12-20-18/h1,9,13,16-18H,6-8,10-12H2,2-4H3/b15-13+/t16-,17+,18-/m0/s1
InChIKeyJMKKPFKKOFTYKT-VYQCRNLYSA-N
MW402.32 g/mol
LogP5.03
Rot. Bonds7

About (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane

(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane (PubChem CID 101063729) has the molecular formula C18H27IO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane.

Molecular Properties

Compound Name(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
PubChem CID101063729
Molecular FormulaC18H27IO2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
SMILESC#CC[C@@H](/C=C(\C)CCC=C(C)C)O[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C18H27IO2/c1-5-8-16(13-15(4)10-6-9-14(2)3)21-18-17(19)11-7-12-20-18/h1,9,13,16-18H,6-8,10-12H2,2-4H3/b15-13+/t16-,17+,18-/m0/s1
InChIKeyJMKKPFKKOFTYKT-VYQCRNLYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane
CID 101499787
2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane
CID 134890065
2-[(E)-3-methylhept-2-en-6-ynoxy]oxane
CID 135041902
2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane
CID 138963664
(2S,3R)-2-[(1R)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 11256919
2-[(E)-5-iodo-3-methylpent-2-enoxy]oxane
CID 12447061
(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 101063731
(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063734
(2S,3R)-2-[(4R,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
CID 177383733
(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-ol
CID 15726373
6,10-Dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-ol
CID 53897488
2-[(E)-5-iodo-2-methylpent-2-enoxy]oxane
CID 89328534

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane?
The IUPAC name of (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane (CID 101063729) is (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane.
What is the SMILES notation for (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane?
The canonical SMILES for (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane is C#CC[C@@H](/C=C(\C)CCC=C(C)C)O[C@@H]1OCCC[C@H]1I.
What is the InChIKey of (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane?
The InChIKey is JMKKPFKKOFTYKT-VYQCRNLYSA-N. The full InChI is InChI=1S/C18H27IO2/c1-5-8-16(13-15(4)10-6-9-14(2)3)21-18-17(19)11-7-12-20-18/h1,9,13,16-18H,6-8,10-12H2,2-4H3/b15-13+/t16-,17+,18-/m0/s1.
What are the key properties of (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane?
(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane has a molecular weight of 402.32 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane is sourced from PubChem (CID 101063729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).