(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane

C18H27IO2 — CID 101063741

IUPAC(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
SMILESC#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H27IO2/c1-5-8-15(21-17-14(19)10-7-12-20-17)16-13(2)9-6-11-18(16,3)4/h1,14-15,17H,6-12H2,2-4H3/t14-,15-,17+/m1/s1
InChIKeyGUDBMHLKZWKFSL-INMHGKMJSA-N
MW402.32 g/mol
LogP4.86
Rot. Bonds4

About (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane

(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane (PubChem CID 101063741) has the molecular formula C18H27IO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
PubChem CID101063741
Molecular FormulaC18H27IO2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
SMILESC#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H27IO2/c1-5-8-15(21-17-14(19)10-7-12-20-17)16-13(2)9-6-11-18(16,3)4/h1,14-15,17H,6-12H2,2-4H3/t14-,15-,17+/m1/s1
InChIKeyGUDBMHLKZWKFSL-INMHGKMJSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.86
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)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063734
2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10665978
2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10696151
(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
(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
CID 101063745

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane?
The IUPAC name of (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane (CID 101063741) is (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane?
The canonical SMILES for (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane is C#CC[C@@H](O[C@@H]1OCCC[C@H]1I)C1=C(C)CCCC1(C)C.
What is the InChIKey of (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane?
The InChIKey is GUDBMHLKZWKFSL-INMHGKMJSA-N. The full InChI is InChI=1S/C18H27IO2/c1-5-8-15(21-17-14(19)10-7-12-20-17)16-13(2)9-6-11-18(16,3)4/h1,14-15,17H,6-12H2,2-4H3/t14-,15-,17+/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane?
(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane has a molecular weight of 402.32 g/mol, XLogP of 4.86, 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-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane is sourced from PubChem (CID 101063741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).