(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane

C15H21IO2 — CID 101063731

IUPAC(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
SMILESC#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CCCCC1
InChIInChI=1S/C15H21IO2/c1-2-7-14(12-8-4-3-5-9-12)18-15-13(16)10-6-11-17-15/h1,8,13-15H,3-7,9-11H2/t13-,14+,15+/m1/s1
InChIKeyAKFNDMQEAJASFG-ILXRZTDVSA-N
MW360.24 g/mol
LogP3.84
Rot. Bonds4

About (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane

(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane (PubChem CID 101063731) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane.

Molecular Properties

Compound Name(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
PubChem CID101063731
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Name(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
SMILESC#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CCCCC1
InChIInChI=1S/C15H21IO2/c1-2-7-14(12-8-4-3-5-9-12)18-15-13(16)10-6-11-17-15/h1,8,13-15H,3-7,9-11H2/t13-,14+,15+/m1/s1
InChIKeyAKFNDMQEAJASFG-ILXRZTDVSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.84
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)-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
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
2-(4-Pent-4-ynylcyclohex-2-en-1-yl)oxyoxane
CID 71620171
(2S,3R)-3-iodo-2-[(1S)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063738

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane?
The IUPAC name of (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane (CID 101063731) is (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane.
What is the SMILES notation for (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane?
The canonical SMILES for (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane is C#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CCCCC1.
What is the InChIKey of (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane?
The InChIKey is AKFNDMQEAJASFG-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H21IO2/c1-2-7-14(12-8-4-3-5-9-12)18-15-13(16)10-6-11-17-15/h1,8,13-15H,3-7,9-11H2/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane?
(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane has a molecular weight of 360.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane is sourced from PubChem (CID 101063731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).