(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane

C16H23IO2 — CID 101063734

IUPAC(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
SMILESC#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1
InChIInChI=1S/C16H23IO2/c1-3-7-15(13-9-5-4-8-12(13)2)19-16-14(17)10-6-11-18-16/h1,14-16H,4-11H2,2H3/t14-,15-,16+/m1/s1
InChIKeyQIHOQNACRQXMJM-OAGGEKHMSA-N
MW374.26 g/mol
LogP4.23
Rot. Bonds4

About (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane

(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane (PubChem CID 101063734) has the molecular formula C16H23IO2 and a molecular weight of 374.26 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
PubChem CID101063734
Molecular FormulaC16H23IO2
Molecular Weight374.26 g/mol
Exact Mass374.07
IUPAC Name(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
SMILESC#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1
InChIInChI=1S/C16H23IO2/c1-3-7-15(13-9-5-4-8-12(13)2)19-16-14(17)10-6-11-18-16/h1,14-16H,4-11H2,2H3/t14-,15-,16+/m1/s1
InChIKeyQIHOQNACRQXMJM-OAGGEKHMSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.23
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'}

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Related Compounds

(2S,3R)-2-[(1R)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 11256919
(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
CID 101063729
(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 101063731
(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063741
(2S,3R)-2-[(4R,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
CID 177383733
3-(1-Ethoxyethoxy)-1-ethynyl-2-methylcyclohexene
CID 153886262
2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane
CID 10403612
2-[(E)-3-[(2R,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane
CID 10426048
(2S,3R)-3-iodo-2-[(1S)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063738
(2S,3R)-3-iodo-2-[(1S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063743

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane?
The IUPAC name of (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane (CID 101063734) is (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane?
The canonical SMILES for (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane is C#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1.
What is the InChIKey of (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane?
The InChIKey is QIHOQNACRQXMJM-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H23IO2/c1-3-7-15(13-9-5-4-8-12(13)2)19-16-14(17)10-6-11-18-16/h1,14-16H,4-11H2,2H3/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane?
(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane has a molecular weight of 374.26 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane is sourced from PubChem (CID 101063734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).